2-methylpyridine-4-carbothioamide

• ChemBase ID: 174411
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: c1cnc(cc1C(=S)N)C
• Canonical SMILES: Cc1nccc(c1)C(=S)N
• InChI: InChI=1S/C7H8N2S/c1-5-4-6(7(8)10)2-3-9-5/h2-4H,1H3,(H2,8,10)
• InChIKey: WPZPVMMGTQFGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carbothioamide
• IUPAC Traditional name: 2-methylpyridine-4-carbothioamide
• Synonyms: 2-Methyl-4-pyridinecarbothioamide; 2-Methylisonicotinic Acid Thioamide; 2-Methylthioisonicotinamide

Database IDs

• CAS Number: 3390-77-0
• PubChem SID: 164230321
• PubChem CID: 3000562

CALCULATED PROPERTIES

• Acid pKa: 11.914937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46668956
• LogD (pH = 7.4): 0.62498087
• Log P: 0.62745345
• Molar Refractivity: 45.5619 cm^3
• Polarizability: 17.407188 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M331005

2-Methylthioisonicotinamide is an impurity of Ethionamide (E890420) with tuberculostatic activity.

REFERENCES

• Waisser, K. et al.: Cesk.-Slov. Farm., 33, 99 (1984)