2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 78997
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(c(ccc1)C(=O)N)SC
• Canonical SMILES: CSc1ncccc1C(=O)N
• InChI: InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10)
• InChIKey: YDYXNHSKBIZKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: 2-(methylthio)nicotinamide

Database IDs

• CAS Number: 175135-28-1
• MDL Number: MFCD00052655
• PubChem SID: 162043760
• PubChem CID: 2774544

CALCULATED PROPERTIES

• Acid pKa: 12.977219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8285965
• LogD (pH = 7.4): 0.8288857
• Log P: 0.82888836
• Molar Refractivity: 46.0519 cm^3
• Polarizability: 17.180307 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true