2-methoxypyridine-4-carbothioamide

• ChemBase ID: 256666
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: C(=S)(c1cc(ncc1)OC)N
• Canonical SMILES: COc1nccc(c1)C(=S)N
• InChI: InChI=1S/C7H8N2OS/c1-10-6-4-5(7(8)11)2-3-9-6/h2-4H,1H3,(H2,8,11)
• InChIKey: KUMPRKLCQYVSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyridine-4-carbothioamide
• IUPAC Traditional name: 2-methoxypyridine-4-carbothioamide
• Synonyms: 2-methoxypyridine-4-carbothioamide

Database IDs

• MDL Number: MFCD09040706
• PubChem SID: 164312576
• PubChem CID: 16228752

CALCULATED PROPERTIES

• Acid pKa: 11.397123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93253833
• LogD (pH = 7.4): 0.93290436
• Log P: 0.93286955
• Molar Refractivity: 47.7471 cm^3
• Polarizability: 18.153109 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%