6-methylpyridine-3-carbothioamide

• ChemBase ID: 86656
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: n1cc(ccc1C)C(=S)N
• Canonical SMILES: Cc1ccc(cn1)C(=S)N
• InChI: InChI=1S/C7H8N2S/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: VBHUDUMOCHYQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-carbothioamide
• IUPAC Traditional name: 6-methylpyridine-3-carbothioamide
• Synonyms: 6-Methylpyridine-3-thiocarboxamide; 3-Carbamothioyl-6-methylpyridine; 6-Methylthionicotinamide

Database IDs

• CAS Number: 175277-57-3
• MDL Number: MFCD00114709
• PubChem SID: 162073772
• PubChem CID: 2746076

CALCULATED PROPERTIES

• Acid pKa: 11.729569
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51797223
• LogD (pH = 7.4): 0.6258874
• Log P: 0.62745345
• Molar Refractivity: 45.5619 cm^3
• Polarizability: 17.408485 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C

Safety Information

• Storage Warning: Harmful/Irritant