3-(6-methyl-1H-1,3-benzodiazol-2-yl)benzene-1-carbothioamide

• ChemBase ID: 298021
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccc(c1)C(=S)N
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C15H13N3S/c1-9-5-6-12-13(7-9)18-15(17-12)11-4-2-3-10(8-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,18)
• InChIKey: JBMLMBCUWGGNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-1H-1,3-benzodiazol-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(5-methyl-3H-1,3-benzodiazol-2-yl)benzenecarbothioamide
• Synonyms: 3-(6-Methyl-2-benzimidazolyl)thiobenzamide; 3-(6-甲基-2-苯并咪唑基)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658847
• PubChem SID: 180683552
• PubChem CID: 73012597

CALCULATED PROPERTIES

• Acid pKa: 11.629276
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3220515
• LogD (pH = 7.4): 3.5345888
• Log P: 3.5382056
• Molar Refractivity: 92.1806 cm^3
• Polarizability: 33.004215 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%