(2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enamide

• ChemBase ID: 251188
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: C(=C\c1c(O)cccc1)(/C(=S)N)\C(=O)N
• Canonical SMILES: NC(=O)/C(=C\c1ccccc1O)/C(=S)N
• InChI: InChI=1S/C10H10N2O2S/c11-9(14)7(10(12)15)5-6-3-1-2-4-8(6)13/h1-5,13H,(H2,11,14)(H2,12,15)/b7-5+
• InChIKey: BYSWJUVULRHVHS-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enamide
• Synonyms: (2E)-2-carbamothioyl-3-(2-hydroxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD06373489
• PubChem SID: 164307098
• PubChem CID: 6093552

CALCULATED PROPERTIES

• Acid pKa: 9.140128
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.69565004
• LogD (pH = 7.4): 0.6880854
• Log P: 0.6957484
• Molar Refractivity: 62.7504 cm^3
• Polarizability: 23.909 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%