2-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoic acid

• ChemBase ID: 254356
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: C(=S)(NC(=O)OCC)Nc1c(C(=O)O)cccc1
• Canonical SMILES: CCOC(=O)NC(=S)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H12N2O4S/c1-2-17-11(16)13-10(18)12-8-6-4-3-5-7(8)9(14)15/h3-6H,2H2,1H3,(H,14,15)(H2,12,13,16,18)
• InChIKey: DLXADUAQEKGBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoic acid
• IUPAC Traditional name: 2-({[(ethoxycarbonyl)amino]methanethioyl}amino)benzoic acid
• Synonyms: 2-({[(ethoxycarbonyl)amino]carbonothioyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD09802149
• PubChem SID: 164310266
• PubChem CID: 25378607

CALCULATED PROPERTIES

• Acid pKa: 3.5853584
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1289468
• LogD (pH = 7.4): -0.39285612
• Log P: 3.0395706
• Molar Refractivity: 70.7829 cm^3
• Polarizability: 26.540348 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.389

Product Information

• Purity: 95%