2-sulfanylpyridine-3-carboxamide

• ChemBase ID: 257570
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: c1(C(=O)N)c(nccc1)S
• Canonical SMILES: NC(=O)c1cccnc1S
• InChI: InChI=1S/C6H6N2OS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H2,7,9)(H,8,10)
• InChIKey: JWGLQVHQUBWDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 2-sulfanylpyridine-3-carboxamide
• Synonyms: 2-mercaptonicotinamide

Database IDs

• MDL Number: MFCD01570797
• PubChem SID: 164313480
• PubChem CID: 4143093

CALCULATED PROPERTIES

• Acid pKa: 7.2263255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28580478
• LogD (pH = 7.4): -0.078994475
• Log P: 0.2938784
• Molar Refractivity: 41.3028 cm^3
• Polarizability: 15.344284 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): -1.619

Product Information

• Purity: 95%