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

• ChemBase ID: 10922
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: C1(NC(=S)N(C1=O)Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=S)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O3S/c15-10(16)6-9-11(17)14(12(18)13-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
• InChIKey: AMROWGDRHJNHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: (1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
• Synonyms: (1-benzyl-5-oxo-2-thioxoimidazolidin-4-yl)acetic acid; (1-Benzyl-5-oxo-2-thioxo-imidazolidin-4-yl)-acetic acid

Database IDs

• CAS Number: 52730-34-4
• MDL Number: MFCD01460051
• PubChem SID: 160974229
• PubChem CID: 2872068

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.13383134
• LogD (pH = 7.4): -1.613835
• Log P: 1.3147507
• Molar Refractivity: 69.0756 cm^3
• Polarizability: 26.960814 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3467064
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false