1-benzofuran-2-carbothioamide

• ChemBase ID: 272956
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1(oc2c(c1)cccc2)C(=S)N
• Canonical SMILES: NC(=S)c1cc2c(o1)cccc2
• InChI: InChI=1S/C9H7NOS/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,10,12)
• InChIKey: BVCJCOHTRYHTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-carbothioamide
• IUPAC Traditional name: 1-benzofuran-2-carbothioamide
• Synonyms: 1-benzofuran-2-carbothioamide

Database IDs

• MDL Number: MFCD11179436
• PubChem SID: 164328866
• PubChem CID: 43140148

CALCULATED PROPERTIES

• Acid pKa: 12.864448
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7928802
• LogD (pH = 7.4): 1.7928816
• Log P: 1.7928802
• Molar Refractivity: 51.8459 cm^3
• Polarizability: 20.963856 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%