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

• ChemBase ID: 247101
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: N1(C(=NCC1=O)S)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CN=C(N1c1ccc(cc1)C(C)C)S
• InChI: InChI=1S/C12H14N2OS/c1-8(2)9-3-5-10(6-4-9)14-11(15)7-13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChIKey: FCIQDMKZTPMMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655388
• PubChem SID: 164303011
• PubChem CID: 4962006

CALCULATED PROPERTIES

• Polarizability: 25.576544 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.3673215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9584904
• LogD (pH = 7.4): 2.1877248
• Log P: 3.0095417
• Molar Refractivity: 66.5599 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%