4-phenyl-1-(2-sulfanylethyl)imidazolidin-2-one

• ChemBase ID: 176092
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C1(CN(C(=O)N1)CCS)c1ccccc1
• Canonical SMILES: SCCN1CC(NC1=O)c1ccccc1
• InChI: InChI=1S/C11H14N2OS/c14-11-12-10(8-13(11)6-7-15)9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,12,14)
• InChIKey: KKEBXNMGHUCPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(2-sulfanylethyl)imidazolidin-2-one
• IUPAC Traditional name: 4-phenyl-1-(2-sulfanylethyl)imidazolidin-2-one
• Synonyms: 2-Oxo-3-(2-mercaptoethyl)-5-phenylimidazolidine; OMPI; 1-(2-Mercaptoethyl)-4-phenylimidazolidin-2-one; 1-(2-Mercaptoethyl)-4-phenyl-2-imidazolidinone; DL-2-Oxo-3-(2-mercaptoethyl)-5-phenylimidazolidine

Database IDs

• CAS Number: 32190-33-3
• PubChem SID: 164232002
• PubChem CID: 135446

CALCULATED PROPERTIES

• Acid pKa: 10.068498
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3252586
• LogD (pH = 7.4): 1.3244058
• Log P: 1.3252695
• Molar Refractivity: 62.6214 cm^3
• Polarizability: 24.202358 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O870025

Levamisole (L331100) metabolite.

REFERENCES

• Hanson, K., et al.: Int. J. Immunopharmacol., 13, 669 (1991)