N-(2-carbamothioylphenyl)furan-2-carboxamide

• ChemBase ID: 249793
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1(c(NC(=O)c2occc2)cccc1)C(=S)N
• Canonical SMILES: O=C(c1ccco1)Nc1ccccc1C(=S)N
• InChI: InChI=1S/C12H10N2O2S/c13-11(17)8-4-1-2-5-9(8)14-12(15)10-6-3-7-16-10/h1-7H,(H2,13,17)(H,14,15)
• InChIKey: QVLXKQWKDLDBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamothioylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-carbamothioylphenyl)furan-2-carboxamide
• Synonyms: N-[2-(aminocarbonothioyl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD07323197
• PubChem SID: 164305703
• PubChem CID: 4962689

CALCULATED PROPERTIES

• Acid pKa: 9.658802
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5158587
• LogD (pH = 7.4): 2.513639
• Log P: 2.5158873
• Molar Refractivity: 71.0517 cm^3
• Polarizability: 26.012972 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%