1-benzyl-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249519
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1(C(=NC(C1=O)C)S)Cc1ccccc1
• Canonical SMILES: O=C1C(C)N=C(N1Cc1ccccc1)S
• InChI: InChI=1S/C11H12N2OS/c1-8-10(14)13(11(15)12-8)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
• InChIKey: CGSCAUMDHKDVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01304517
• PubChem SID: 164305429
• PubChem CID: 4962447

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.378798
• LogD (pH = 7.4): 1.8109522
• Log P: 2.3998115
• Molar Refractivity: 61.698 cm^3
• Polarizability: 23.823576 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.7973084
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%