5-bromofuran-2-carbothioamide

• ChemBase ID: 254410
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1(oc(cc1)Br)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(o1)Br
• InChI: InChI=1S/C5H4BrNOS/c6-4-2-1-3(8-4)5(7)9/h1-2H,(H2,7,9)
• InChIKey: BLHHJTBBGGECRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047279
• PubChem SID: 164310320
• PubChem CID: 16774867

CALCULATED PROPERTIES

• Acid pKa: 12.025999
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.2431105
• LogD (pH = 7.4): 1.2431196
• Log P: 1.2431104
• Molar Refractivity: 42.923 cm^3
• Polarizability: 16.373745 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%