4-bromo-1H-pyrazole-3-carbothioamide

• ChemBase ID: 84542
• Molecular Formular: C4H4BrN3S
• Molecular Mass: 206.06366
• Monoisotopic Mass: 204.93093014
• SMILES: n1c(c(c[nH]1)Br)C(=S)N
• Canonical SMILES: NC(=S)c1n[nH]cc1Br
• InChI: InChI=1S/C4H4BrN3S/c5-2-1-7-8-3(2)4(6)9/h1H,(H2,6,9)(H,7,8)
• InChIKey: OXJJFWJXMFNBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole-3-carbothioamide
• IUPAC Traditional name: 4-bromo-1H-pyrazole-3-carbothioamide
• Synonyms: 4-bromo-1H-pyrazole-3-carbothioamide

Database IDs

• CAS Number: 289504-61-6
• MDL Number: MFCD00663261
• PubChem SID: 162071658
• PubChem CID: 2782187

CALCULATED PROPERTIES

• Acid pKa: 10.409576
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1725373
• LogD (pH = 7.4): 1.1725603
• Log P: 1.1725427
• Molar Refractivity: 44.0655 cm^3
• Polarizability: 16.268316 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%