4,5,6-trimethyl-2-sulfanylpyridine-3-carboxamide

• ChemBase ID: 247834
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(c(nc(c(c1C)C)C)S)C(=O)N
• Canonical SMILES: NC(=O)c1c(S)nc(c(c1C)C)C
• InChI: InChI=1S/C9H12N2OS/c1-4-5(2)7(8(10)12)9(13)11-6(4)3/h1-3H3,(H2,10,12)(H,11,13)
• InChIKey: NJGPDJBFPDFXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethyl-2-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 4,5,6-trimethyl-2-sulfanylpyridine-3-carboxamide
• Synonyms: 2-mercapto-4,5,6-trimethylnicotinamide

Database IDs

• MDL Number: MFCD06655481
• PubChem SID: 164303744
• PubChem CID: 2397177

CALCULATED PROPERTIES

• Acid pKa: 7.7182307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4495591
• LogD (pH = 7.4): 1.2894108
• Log P: 1.4520913
• Molar Refractivity: 55.9767 cm^3
• Polarizability: 20.624054 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%