5-(phenylcarbamothioyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 113901
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: N1(C(=S)Nc2ccccc2)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1C(=S)Nc1ccccc1
• InChI: InChI=1S/C14H14N4O2S/c19-13(20)12-6-10-11(16-8-15-10)7-18(12)14(21)17-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)(H,17,21)(H,19,20)
• InChIKey: YZJAJLZKYPOXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylcarbamothioyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(phenylcarbamothioyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(Anilinocarbonothioyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD04448843
• PubChem SID: 162098846
• PubChem CID: 2771123

CALCULATED PROPERTIES

• Acid pKa: 3.7533312
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.17034937
• LogD (pH = 7.4): -0.9541502
• Log P: 0.23188697
• Molar Refractivity: 83.3886 cm^3
• Polarizability: 31.437122 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.784

Product Information

• Purity: 95+%
• Salt Data: HCl