1-phenyl-1H-pyrazole-4-carbothioamide

• ChemBase ID: 266915
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1(cn(nc1)c1ccccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H9N3S/c11-10(14)8-6-12-13(7-8)9-4-2-1-3-5-9/h1-7H,(H2,11,14)
• InChIKey: IOSFBUOSEDGEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 1-phenylpyrazole-4-carbothioamide
• Synonyms: 1-phenyl-1H-pyrazole-4-carbothioamide

Database IDs

• MDL Number: MFCD11179447
• PubChem SID: 164322825
• PubChem CID: 15166190

CALCULATED PROPERTIES

• Acid pKa: 10.8218155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7995625
• LogD (pH = 7.4): 1.7997206
• Log P: 1.7995743
• Molar Refractivity: 61.489 cm^3
• Polarizability: 23.6437 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%