1-(4-methoxyphenyl)-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249473
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: N1(C(=NC(C1=O)C)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=NC(C1=O)C)S
• InChI: InChI=1S/C11H12N2O2S/c1-7-10(14)13(11(16)12-7)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3,(H,12,16)
• InChIKey: NEDIULYIOXJRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-methyl-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 2-mercapto-3-(4-methoxyphenyl)-5-methyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06655833
• PubChem SID: 164305383
• PubChem CID: 4962412

CALCULATED PROPERTIES

• Acid pKa: 6.1810303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.09987
• LogD (pH = 7.4): 1.2718725
• Log P: 2.1756256
• Molar Refractivity: 63.3262 cm^3
• Polarizability: 24.501799 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%