5-amino-1H-pyrazole-4-carbothioamide

• ChemBase ID: 276643
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: c1(c([nH]nc1)N)C(=S)N
• Canonical SMILES: NC(=S)c1cn[nH]c1N
• InChI: InChI=1S/C4H6N4S/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)
• InChIKey: VRWNWVXHINBCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 3-amino-2H-pyrazole-4-carbothioamide
• Synonyms: 5-amino-1H-pyrazole-4-carbothioamide

Database IDs

• MDL Number: MFCD07364430
• PubChem SID: 164332553
• PubChem CID: 8027117

CALCULATED PROPERTIES

• Acid pKa: 10.565578
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.72304195
• LogD (pH = 7.4): -0.7218963
• Log P: -0.72169524
• Molar Refractivity: 40.7684 cm^3
• Polarizability: 14.488682 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.099

Product Information

• Purity: 95%