ethyl 2-[(phenylcarbamothioyl)amino]acetate

• ChemBase ID: 40255
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: C(=S)(Nc1ccccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)Nc1ccccc1
• InChI: InChI=1S/C11H14N2O2S/c1-2-15-10(14)8-12-11(16)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13,16)
• InChIKey: XMDBJTMVHHYSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(phenylcarbamothioyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(phenylcarbamothioyl)amino]acetate
• Synonyms: Ethyl 2-[(anilinocarbothioyl)amino]acetate

Database IDs

• CAS Number: 104892-41-3
• MDL Number: MFCD00453453
• PubChem SID: 162045018
• PubChem CID: 2063427

CALCULATED PROPERTIES

• Acid pKa: 9.497521
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9715991
• LogD (pH = 7.4): 1.9683577
• Log P: 1.9716417
• Molar Refractivity: 68.0876 cm^3
• Polarizability: 26.003048 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 87 °C; 84-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%