N-(4-carbamothioylphenyl)furan-2-carboxamide

• ChemBase ID: 249942
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: C(=O)(c1occc1)Nc1ccc(C(=S)N)cc1
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C12H10N2O2S/c13-11(17)8-3-5-9(6-4-8)14-12(15)10-2-1-7-16-10/h1-7H,(H2,13,17)(H,14,15)
• InChIKey: RXMLGSFGWMVUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamothioylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-carbamothioylphenyl)furan-2-carboxamide
• Synonyms: N-[4-(aminocarbonothioyl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD07330482
• PubChem SID: 164305852
• PubChem CID: 4962800

CALCULATED PROPERTIES

• Acid pKa: 10.247018
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8658799
• LogD (pH = 7.4): 1.8653071
• Log P: 1.8658872
• Molar Refractivity: 71.0517 cm^3
• Polarizability: 26.010536 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 260°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%