4-bromothiophene-2-carbothioamide

• ChemBase ID: 261177
• Molecular Formular: C5H4BrNS2
• Molecular Mass: 222.12596
• Monoisotopic Mass: 220.89685313
• SMILES: c1(cc(cs1)Br)C(=S)N
• Canonical SMILES: NC(=S)c1cc(cs1)Br
• InChI: InChI=1S/C5H4BrNS2/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H2,7,8)
• InChIKey: NCTSBNPWZRWXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carbothioamide
• IUPAC Traditional name: 4-bromothiophene-2-carbothioamide
• Synonyms: 4-bromothiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD11102963
• PubChem SID: 164317087
• PubChem CID: 43140158

CALCULATED PROPERTIES

• Acid pKa: 14.774456
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3953898
• LogD (pH = 7.4): 2.3953898
• Log P: 2.3953898
• Molar Refractivity: 47.64 cm^3
• Polarizability: 18.066845 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%