Identification
- Generic Name
- S-Ethylisothiourea
- DrugBank Accession Number
- DB02234
- Background
S-Ethylisothiourea is a nitric oxide synthase inhibitor.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Ethylisothiourea (DB02234)
- Weight
- Average: 104.174
Monoisotopic: 104.040818956 - Chemical Formula
- C3H8N2S
- Synonyms
- 2-Ethyl-2-thiopseudourea
- Ethyron
- Etiron
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase oxygenase Not Available Staphylococcus aureus (strain MW2) UNitric oxide synthase, inducible Not Available Humans UNitric oxide synthase, endothelial Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when S-Ethylisothiourea is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with S-Ethylisothiourea. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with S-Ethylisothiourea. Agomelatine The risk or severity of CNS depression can be increased when S-Ethylisothiourea is combined with Agomelatine. Alfentanil The risk or severity of CNS depression can be increased when Alfentanil is combined with S-Ethylisothiourea. Alimemazine The risk or severity of CNS depression can be increased when Alimemazine is combined with S-Ethylisothiourea. Almotriptan The risk or severity of CNS depression can be increased when Almotriptan is combined with S-Ethylisothiourea. Alosetron The risk or severity of CNS depression can be increased when Alosetron is combined with S-Ethylisothiourea. Alprazolam The risk or severity of CNS depression can be increased when Alprazolam is combined with S-Ethylisothiourea. Alverine The risk or severity of CNS depression can be increased when Alverine is combined with S-Ethylisothiourea. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Isothioureas
- Sub Class
- Not Available
- Direct Parent
- Isothioureas
- Alternative Parents
- Sulfenyl compounds / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Sulfenyl compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 236P47H4VR
- CAS number
- 2986-20-1
- InChI Key
- VFIZBHJTOHUOEK-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
- IUPAC Name
- (ethylsulfanyl)methanimidamide
- SMILES
- CCSC(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5139
- PubChem Substance
- 46508006
- ChemSpider
- 4955
- BindingDB
- 50055281
- ChEMBL
- CHEMBL321691
- ZINC
- ZINC000003806245
- PDBe Ligand
- ITU
- PDB Entries
- 1df1 / 1dmi / 1dmj / 1dmk / 1mjt / 1nse / 2nsi / 3nse / 4nos
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.77 mg/mL ALOGPS logP 0.03 ALOGPS logP 0.67 Chemaxon logS -1.3 ALOGPS pKa (Strongest Basic) 10.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.87 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 39.78 m3·mol-1 Chemaxon Polarizability 10.96 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Nitric-oxide synthase activity
- Specific Function
- Catalyzes the production of nitric oxide.
- Gene Name
- nos
- Uniprot ID
- P0A094
- Uniprot Name
- Nitric oxide synthase oxygenase
- Molecular Weight
- 41709.935 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
- Gene Name
- NOS2
- Uniprot ID
- P35228
- Uniprot Name
- Nitric oxide synthase, inducible
- Molecular Weight
- 131116.3 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- Molecular Weight
- 133287.62 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52