1H-pyrazole-5-carbothioamide

• ChemBase ID: 242369
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: c1(C(=S)N)[nH]ncc1
• Canonical SMILES: NC(=S)c1ccn[nH]1
• InChI: InChI=1S/C4H5N3S/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: HQGBNXIKIHVWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-5-carbothioamide
• IUPAC Traditional name: 2H-pyrazole-3-carbothioamide
• Synonyms: 1H-pyrazole-5-carbothioamide

Database IDs

• MDL Number: MFCD05662460
• PubChem SID: 164298279
• PubChem CID: 18669479

CALCULATED PROPERTIES

• Acid pKa: 9.693294
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.06215395
• LogD (pH = 7.4): -0.064210884
• Log P: -0.06205919
• Molar Refractivity: 36.6922 cm^3
• Polarizability: 13.346048 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.676

Product Information

• Purity: 95%; 98%