ethyl 4-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)benzoate

• ChemBase ID: 84042
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: N(c1ccc(cc1)C(=O)OCC)C(=S)Nc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C19H20N2O4S/c1-3-24-17(22)13-5-9-15(10-6-13)20-19(26)21-16-11-7-14(8-12-16)18(23)25-4-2/h5-12H,3-4H2,1-2H3,(H2,20,21,26)
• InChIKey: UNDXGNBJIAXWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-({[4-(ethoxycarbonyl)phenyl]carbamothioyl}amino)benzoate
• Synonyms: ethyl 4-({[4-(ethoxycarbonyl)anilino]carbothioyl}amino)benzoate

Database IDs

• MDL Number: MFCD00124049
• PubChem SID: 162071158
• PubChem CID: 2781356

CALCULATED PROPERTIES

• Acid pKa: 7.9629455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.727675
• LogD (pH = 7.4): 4.624549
• Log P: 4.7290945
• Molar Refractivity: 107.5915 cm^3
• Polarizability: 39.983738 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true