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

• ChemBase ID: 58897
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: C(=S)(NC(=O)OCC)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)NC(=S)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C13H16N2O4S/c1-3-18-11(16)9-5-7-10(8-6-9)14-12(20)15-13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,17,20)
• InChIKey: NGGJARWPIYFZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoate
• Synonyms: ethyl 4-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoate; Ethyl 4-({[(ethoxycarbonyl)amino]methanethioyl}-amino)benzoate

Database IDs

• MDL Number: MFCD19381766
• PubChem SID: 162063660
• PubChem CID: 56773834

CALCULATED PROPERTIES

• Acid pKa: 8.067923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0911152
• LogD (pH = 7.4): 3.0081148
• Log P: 3.0922725
• Molar Refractivity: 80.3006 cm^3
• Polarizability: 30.449995 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%