4-methyl-1-[4-(propan-2-yl)phenyl]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249567
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: N1(C(=NC(C1=O)C)S)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1C(C)N=C(N1c1ccc(cc1)C(C)C)S
• InChI: InChI=1S/C13H16N2OS/c1-8(2)10-4-6-11(7-5-10)15-12(16)9(3)14-13(15)17/h4-9H,1-3H3,(H,14,17)
• InChIKey: IJXWITBMUVNKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[4-(propan-2-yl)phenyl]-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-(4-isopropylphenyl)-5-methyl-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 3-(4-isopropylphenyl)-2-mercapto-5-methyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06655910
• PubChem SID: 164305477
• PubChem CID: 4962492

CALCULATED PROPERTIES

• Acid pKa: 6.3900914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.529697
• LogD (pH = 7.4): 2.767473
• Log P: 3.578306
• Molar Refractivity: 71.0538 cm^3
• Polarizability: 27.418411 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%