1H-pyrazole-4-carbothioamide

• ChemBase ID: 811150
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: [nH]1ncc(c1)C(=S)N
• Canonical SMILES: NC(=S)c1c[nH]nc1
• InChI: InChI=1S/C4H5N3S/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7)
• InChIKey: DWCBNBCZIUCDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 1H-pyrazole-4-carbothioamide
• Synonyms: 1H-PYRAZOLE-4-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 1017781-31-5

CALCULATED PROPERTIES

• Acid pKa: 10.164304
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.017886288
• LogD (pH = 7.4): 0.017412003
• Log P: 0.017939687
• Molar Refractivity: 36.8147 cm^3
• Polarizability: 13.34361 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%