4,6-dimethyl-2-sulfanylpyridine-3-carboxamide

• ChemBase ID: 241793
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)S
• Canonical SMILES: Cc1cc(C)c(c(n1)S)C(=O)N
• InChI: InChI=1S/C8H10N2OS/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: PNUHWHVTEYTPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-sulfanylpyridine-3-carboxamide
• Synonyms: 2-mercapto-4,6-dimethylnicotinamide

Database IDs

• MDL Number: MFCD00473618
• PubChem SID: 164297703
• PubChem CID: 709000

CALCULATED PROPERTIES

• Acid pKa: 7.5638924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9350721
• LogD (pH = 7.4): 0.7229195
• Log P: 0.93867
• Molar Refractivity: 50.9355 cm^3
• Polarizability: 18.863592 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170°C
• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%