2-methyl-1,3-thiazole-4-carbothioamide

• ChemBase ID: 86541
• Molecular Formular: C5H6N2S2
• Molecular Mass: 158.24454
• Monoisotopic Mass: 157.9972402
• SMILES: n1c(C)scc1C(=S)N
• Canonical SMILES: Cc1nc(cs1)C(=S)N
• InChI: InChI=1S/C5H6N2S2/c1-3-7-4(2-9-3)5(6)8/h2H,1H3,(H2,6,8)
• InChIKey: DIOPPULTIGEDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carbothioamide
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carbothioamide
• Synonyms: 2-Methylthiazole-4-carbothioamide; 2-Methyl-1,3-thiazole-4-carbothioamide

Database IDs

• CAS Number: 174223-29-1
• MDL Number: MFCD00052167
• PubChem SID: 162073657
• PubChem CID: 2744365

CALCULATED PROPERTIES

• Acid pKa: 12.584885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8814436
• LogD (pH = 7.4): 0.8814658
• Log P: 0.8814635
• Molar Refractivity: 42.4044 cm^3
• Polarizability: 16.083712 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%