Identification
- Generic Name
- N-phenylthiourea
- DrugBank Accession Number
- DB03694
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-phenylthiourea (DB03694)
- Weight
- Average: 152.217
Monoisotopic: 152.040818956 - Chemical Formula
- C7H8N2S
- Synonyms
- 1-phenyl-2-thiourea
- monophenyl thiourea
- phenyl-2-thiourea
- phenylthiocarbamide
- phenylthiourea
- α-phenylthiourea
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
- Not Available
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylthioureas
- Direct Parent
- N-phenylthioureas
- Alternative Parents
- Thioureas / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Hydrocarbon derivative / N-phenylthiourea / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound / Thiourea
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- thioureas (CHEBI:46261)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6F82C6Q54C
- CAS number
- 103-85-5
- InChI Key
- FULZLIGZKMKICU-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
- IUPAC Name
- phenylthiourea
- SMILES
- NC(=S)NC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 676454
- PubChem Substance
- 46506615
- ChemSpider
- 589165
- BindingDB
- 50240041
- ChEBI
- 46261
- ChEMBL
- CHEMBL263376
- ZINC
- ZINC000003875720
- PDBe Ligand
- URS
- PDB Entries
- 1bug / 5m8s / 5phf / 6rrp
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 0.904 mg/mL ALOGPS logP 0.57 ALOGPS logP 1.77 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 13.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 47.59 m3·mol-1 Chemaxon Polarizability 16.03 Å3 Chemaxon Number of Rings 1 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 + 0.8834 Blood Brain Barrier + 0.8919 Caco-2 permeable + 0.5304 P-glycoprotein substrate Non-substrate 0.8611 P-glycoprotein inhibitor I Non-inhibitor 0.9696 P-glycoprotein inhibitor II Non-inhibitor 0.9867 Renal organic cation transporter Non-inhibitor 0.8956 CYP450 2C9 substrate Non-substrate 0.8042 CYP450 2D6 substrate Non-substrate 0.8133 CYP450 3A4 substrate Non-substrate 0.8555 CYP450 1A2 substrate Inhibitor 0.7121 CYP450 2C9 inhibitor Non-inhibitor 0.678 CYP450 2D6 inhibitor Non-inhibitor 0.9672 CYP450 2C19 inhibitor Non-inhibitor 0.6379 CYP450 3A4 inhibitor Non-inhibitor 0.8634 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.564 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.7331 Biodegradation Not ready biodegradable 0.9366 Rat acute toxicity 3.7127 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9593 hERG inhibition (predictor II) Non-inhibitor 0.9584
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52