Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB01968
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2-Thioethenamine
- DrugBank Accession Number
- DB01968
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Thioethenamine (DB01968)
- Weight
- Average: 75.133
Monoisotopic: 75.014269855 - Chemical Formula
- C2H5NS
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULantibiotic mersacidin Not Available Bacillus sp. (strain HIL-Y85/54728) - 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. View sample adverse effects data in our new Data Library!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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as enamines. These are compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Enamines
- Alternative Parents
- Thioenols / Alkylthiols / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Enamine / Hydrocarbon derivative / Organosulfur compound / Primary aliphatic amine / Primary amine / Thioenol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JLZMZFJVTNYDOT-UPHRSURJSA-N
- InChI
- InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-
- IUPAC Name
- (1Z)-2-aminoethene-1-thiol
- SMILES
- [H]\C(N)=C(/[H])S
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 17.7 mg/mL ALOGPS logP 0.26 ALOGPS logP -0.27 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 9.69 Chemaxon pKa (Strongest Basic) 5.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 21.81 m3·mol-1 Chemaxon Polarizability 7.64 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9788 Blood Brain Barrier + 0.7812 Caco-2 permeable + 0.547 P-glycoprotein substrate Non-substrate 0.8199 P-glycoprotein inhibitor I Non-inhibitor 0.9749 P-glycoprotein inhibitor II Non-inhibitor 0.9924 Renal organic cation transporter Non-inhibitor 0.9332 CYP450 2C9 substrate Non-substrate 0.8705 CYP450 2D6 substrate Non-substrate 0.8289 CYP450 3A4 substrate Non-substrate 0.8145 CYP450 1A2 substrate Non-inhibitor 0.8345 CYP450 2C9 inhibitor Non-inhibitor 0.7985 CYP450 2D6 inhibitor Non-inhibitor 0.9475 CYP450 2C19 inhibitor Non-inhibitor 0.9052 CYP450 3A4 inhibitor Non-inhibitor 0.8726 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6091 Ames test Non AMES toxic 0.8329 Carcinogenicity Carcinogens 0.5445 Biodegradation Not ready biodegradable 0.919 Rat acute toxicity 1.9237 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9526 hERG inhibition (predictor II) Non-inhibitor 0.96
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004l-9000000000-328eccc4f9c8c77d8460 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-1e0f91514d82d13b219c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-d8b7776c043a3336ab3b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-c05408b347719d8eb875 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-f981e89657d0a570361a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9000000000-c3a759e19e99f6ffac9a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-caeadde9431ef943d073 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.68933 predictedDeepCCS 1.0 (2019) [M+H]+ 122.75974 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.13873 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus sp. (strain HIL-Y85/54728)
- Pharmacological action
- Unknown
- General Function
- Kills a number of Gram-positive bacteria. Acts at the level of cell wall biosynthesis by interfering with bacterial peptidoglycan biosynthesis. Specifically inhibits the conversion of the lipid II intermediate into polymeric nascent glycan strands by transglycosylation. May interact with the peptidoglycan precursor rather than with the enzyme.
- Specific Function
- signaling receptor binding
- Gene Name
- mrsA
- Uniprot ID
- P43683
- Uniprot Name
- Lantibiotic mersacidin
- Molecular Weight
- 7228.065 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52