1-methyl-1H-pyrazole-4-carbothioamide

• ChemBase ID: 259839
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: c1(cn(nc1)C)C(=S)N
• Canonical SMILES: Cn1ncc(c1)C(=S)N
• InChI: InChI=1S/C5H7N3S/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3,(H2,6,9)
• InChIKey: MLGZBUBUZQWWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 1-methylpyrazole-4-carbothioamide
• Synonyms: 1-methyl-1H-pyrazole-4-carbothioamide

Database IDs

• MDL Number: MFCD05662461
• PubChem SID: 164315749
• PubChem CID: 20228401

CALCULATED PROPERTIES

• Acid pKa: 10.9386215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14158258
• LogD (pH = 7.4): 0.1417272
• Log P: 0.14161575
• Molar Refractivity: 52.0307 cm^3
• Polarizability: 15.103412 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.054

Product Information

• Purity: 95%