ethyl 2-[(2-carbamothioylethyl)(phenyl)amino]acetate

• ChemBase ID: 281514
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: N(CC(=O)OCC)(CCC(=S)N)c1ccccc1
• Canonical SMILES: CCOC(=O)CN(c1ccccc1)CCC(=S)N
• InChI: InChI=1S/C13H18N2O2S/c1-2-17-13(16)10-15(9-8-12(14)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,18)
• InChIKey: YYECRCPNRBMQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-carbamothioylethyl)(phenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-carbamothioylethyl)(phenyl)amino]acetate
• Synonyms: ethyl [(3-amino-3-thioxopropyl)(phenyl)amino]acetate

Database IDs

• MDL Number: MFCD09941153
• PubChem SID: 180667045
• PubChem CID: 24702026

CALCULATED PROPERTIES

• Acid pKa: 12.821643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8598733
• LogD (pH = 7.4): 1.8598747
• Log P: 1.859898
• Molar Refractivity: 76.686 cm^3
• Polarizability: 29.691118 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%