2-methoxypyridine-3-carbothioamide

• ChemBase ID: 270218
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c1(C(=S)N)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=S)N
• InChI: InChI=1S/C7H8N2OS/c1-10-7-5(6(8)11)3-2-4-9-7/h2-4H,1H3,(H2,8,11)
• InChIKey: WOJRRQJVEUOFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-3-carbothioamide
• IUPAC Traditional name: 2-methoxypyridine-3-carbothioamide
• Synonyms: 2-methoxypyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD09947360
• PubChem SID: 164326128
• PubChem CID: 24707792

CALCULATED PROPERTIES

• Acid pKa: 10.6033535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9325958
• LogD (pH = 7.4): 0.933106
• Log P: 0.93286955
• Molar Refractivity: 47.7471 cm^3
• Polarizability: 18.157423 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%