2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide

• ChemBase ID: 134012
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)CC(=O)N
• Canonical SMILES: NC(=O)CC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C11H11N3O2S/c12-9(15)6-8-10(16)14(11(17)13-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H,13,17)
• InChIKey: ZQGVIKNSDQBZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
• IUPAC Traditional name: 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
• Synonyms: PTH-asparagine

Database IDs

• CAS Number: 5624-08-8
• EC Number: 227-053-4
• MDL Number: MFCD00070136
• PubChem SID: 24899029; 162228289
• PubChem CID: 3034582

CALCULATED PROPERTIES

• Acid pKa: 11.612645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44129297
• LogD (pH = 7.4): 0.44126698
• Log P: 0.44129336
• Molar Refractivity: 66.0628 cm^3
• Polarizability: 25.798595 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C