2-(1H-imidazol-1-yl)pyridine-4-carbothioamide

• ChemBase ID: 282528
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: n1(c2cc(C(=S)N)ccn2)cncc1
• Canonical SMILES: NC(=S)c1ccnc(c1)n1cncc1
• InChI: InChI=1S/C9H8N4S/c10-9(14)7-1-2-12-8(5-7)13-4-3-11-6-13/h1-6H,(H2,10,14)
• InChIKey: ZDTXNAUXXHKSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyridine-4-carbothioamide
• IUPAC Traditional name: 2-(imidazol-1-yl)pyridine-4-carbothioamide
• Synonyms: 2-(1H-imidazol-1-yl)pyridine-4-carbothioamide

Database IDs

• MDL Number: MFCD09945502
• PubChem SID: 180668059
• PubChem CID: 24706053

CALCULATED PROPERTIES

• Acid pKa: 12.221498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5576606
• LogD (pH = 7.4): 0.005113119
• Log P: 0.0329
• Molar Refractivity: 69.2323 cm^3
• Polarizability: 22.048923 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%