3-(5-nitro-1H-1,3-benzodiazol-2-yl)benzene-1-carbothioamide

• ChemBase ID: 298017
• Molecular Formular: C14H10N4O2S
• Molecular Mass: 298.3198
• Monoisotopic Mass: 298.05244658
• SMILES: [N+](=O)([O-])c1ccc2c(nc([nH]2)c2cc(C(=S)N)ccc2)c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C14H10N4O2S/c15-13(21)8-2-1-3-9(6-8)14-16-11-5-4-10(18(19)20)7-12(11)17-14/h1-7H,(H2,15,21)(H,16,17)
• InChIKey: GYIIPWXLSIOLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658844
• PubChem SID: 180683548
• PubChem CID: 73995303

CALCULATED PROPERTIES

• Acid pKa: 10.327305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9623938
• LogD (pH = 7.4): 2.964294
• Log P: 2.9647684
• Molar Refractivity: 93.4599 cm^3
• Polarizability: 32.983063 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 3
• 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%