3-{3H-imidazo[4,5-b]pyridin-2-yl}benzene-1-carbothioamide

• ChemBase ID: 298078
• Molecular Formular: C13H10N4S
• Molecular Mass: 254.3103
• Monoisotopic Mass: 254.06261734
• SMILES: c1cc(cc(c1)C(=S)N)c1[nH]c2c(n1)cccn2
• Canonical SMILES: NC(=S)c1cccc(c1)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C13H10N4S/c14-11(18)8-3-1-4-9(7-8)12-16-10-5-2-6-15-13(10)17-12/h1-7H,(H2,14,18)(H,15,16,17)
• InChIKey: ONFPNGLMAAYRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}benzene-1-carbothioamide
• IUPAC Traditional name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}benzenecarbothioamide
• Synonyms: 3-(7-Aza-2-benzimidazolyl)thiobenzamide; 3-(7-氮杂-2-苯并咪唑基)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658874
• PubChem SID: 180683609
• PubChem CID: 73995337

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1745305
• Log P: 2.1745737
• Molar Refractivity: 84.9351 cm^3
• Polarizability: 29.602863 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.308828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1744127

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%