2-(3-carbamothioylphenyl)-1H-1,3-benzodiazole-6-carbothioamide

• ChemBase ID: 298012
• Molecular Formular: C15H12N4S2
• Molecular Mass: 312.41258
• Monoisotopic Mass: 312.0503384
• SMILES: c1cc(cc(c1)C(=S)N)c1[nH]c2cc(ccc2n1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)c1nc2c([nH]1)cc(cc2)C(=S)N
• InChI: InChI=1S/C15H12N4S2/c16-13(20)8-2-1-3-10(6-8)15-18-11-5-4-9(14(17)21)7-12(11)19-15/h1-7H,(H2,16,20)(H2,17,21)(H,18,19)
• InChIKey: XKUFJCIMNRMHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamothioylphenyl)-1H-1,3-benzodiazole-6-carbothioamide
• IUPAC Traditional name: 2-(3-carbamothioylphenyl)-3H-1,3-benzodiazole-5-carbothioamide
• Synonyms: 3-(6-Thiocarbamoyl-2-benzimidazolyl)thiobenzamide; 3-(6-硫代胺甲酰-2-苯并咪唑)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658841
• PubChem SID: 180683543
• PubChem CID: 73995302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.6512432
• LogD (pH = 7.4): 2.7635262
• Log P: 2.765294
• Molar Refractivity: 104.2087 cm^3
• Polarizability: 37.4238 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.88738

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%