6-methoxypyridine-3-carbothioamide

• ChemBase ID: 86642
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(ccc(c1)C(=S)N)OC
• Canonical SMILES: COc1ccc(cn1)C(=S)N
• InChI: InChI=1S/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11)
• InChIKey: YAKXWVMVPOHRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-3-carbothioamide
• IUPAC Traditional name: 6-methoxypyridine-3-carbothioamide
• Synonyms: 6-Methoxypyridine-3-carbothioamide

Database IDs

• CAS Number: 175277-49-3
• MDL Number: MFCD00173803
• PubChem SID: 162073758
• PubChem CID: 2745979

CALCULATED PROPERTIES

• Acid pKa: 11.631953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9327267
• LogD (pH = 7.4): 0.9328905
• Log P: 0.93286955
• Molar Refractivity: 47.7471 cm^3
• Polarizability: 18.153921 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%