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

• ChemBase ID: 247009
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1(C(=NCC1=O)S)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1C(=NCC1=O)S
• InChI: InChI=1S/C11H12N2OS/c1-2-8-4-3-5-9(6-8)13-10(14)7-12-11(13)15/h3-6H,2,7H2,1H3,(H,12,15)
• InChIKey: UAJVOZFZEHBBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655377
• PubChem SID: 164302919
• PubChem CID: 4961995

CALCULATED PROPERTIES

• Acid pKa: 6.3377886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6681306
• LogD (pH = 7.4): 1.8867505
• Log P: 2.7225225
• Molar Refractivity: 62.0113 cm^3
• Polarizability: 23.736618 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%