1-(3,4-dimethylphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247649
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1(C(=NCC1=O)S)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CN=C(N1c1ccc(c(c1)C)C)S
• InChI: InChI=1S/C11H12N2OS/c1-7-3-4-9(5-8(7)2)13-10(14)6-12-11(13)15/h3-5H,6H2,1-2H3,(H,12,15)
• InChIKey: CPMZEDQLNSSSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03969490
• PubChem SID: 164303559
• PubChem CID: 2400813

CALCULATED PROPERTIES

• Acid pKa: 6.3561974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7390885
• LogD (pH = 7.4): 1.9642615
• Log P: 2.7913754
• Molar Refractivity: 62.4515 cm^3
• Polarizability: 23.660158 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%