5-bromothiophene-2-carbothioamide

• ChemBase ID: 261176
• Molecular Formular: C5H4BrNS2
• Molecular Mass: 222.12596
• Monoisotopic Mass: 220.89685313
• SMILES: c1(sc(cc1)Br)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(s1)Br
• InChI: InChI=1S/C5H4BrNS2/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: DOMRYJIHWFBLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-carbothioamide
• IUPAC Traditional name: 5-bromothiophene-2-carbothioamide
• Synonyms: 5-bromothiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD11179442
• PubChem SID: 164317086
• PubChem CID: 43140155

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5613856
• Log P: 2.5613856
• Molar Refractivity: 46.7999 cm^3
• Polarizability: 18.09863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.655314
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5613856

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%