3-(1H-1,3-benzodiazol-2-yl)benzene-1-carbothioamide

• ChemBase ID: 297891
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c1ccc2c(c1)[nH]c(n2)c1cccc(c1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11N3S/c15-13(18)9-4-3-5-10(8-9)14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H2,15,18)(H,16,17)
• InChIKey: ORFAWVSZCQRSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)benzenecarbothioamide
• Synonyms: 2-(3-Thiocarbamoylphenyl)benzimidazole; 2-(3-硫代氨甲酰苯基)苯并咪唑

Database IDs

• MDL Number: MFCD16251582
• PubChem SID: 180683422
• PubChem CID: 57495752

CALCULATED PROPERTIES

• Acid pKa: 11.438721
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.878666
• LogD (pH = 7.4): 3.02254
• Log P: 3.024784
• Molar Refractivity: 87.1394 cm^3
• Polarizability: 31.242077 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%