3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

• ChemBase ID: 311621
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: N1(C(=S)NC(C1=O)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCC1NC(=S)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O3S/c16-11(17)7-6-10-12(18)15(13(19)14-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17)
• InChIKey: KADCBAPDPZQMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
• Synonyms: 3-(1-benzyl-5-oxo-2-thioxoimidazolidin-4-yl)propanoic acid

Database IDs

• CAS Number: 52689-20-0
• MDL Number: MFCD02855406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.410177
• LogD (pH = 7.4): -1.3350427
• Log P: 1.6034118
• Molar Refractivity: 73.8306 cm^3
• Polarizability: 28.796642 Å^3
• Polar Surface Area: 69.64 Å^2