4-methyl-5-(4-methylbenzenecarbothioyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 798374
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: [nH]1c(=O)[nH]c(c1C(=S)c1ccc(cc1)C)C
• Canonical SMILES: S=C(c1[nH]c(=O)[nH]c1C)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2OS/c1-7-3-5-9(6-4-7)11(16)10-8(2)13-12(15)14-10/h3-6H,1-2H3,(H2,13,14,15)
• InChIKey: CQYXGYOVQMXXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(4-methylbenzenecarbothioyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-methyl-5-(4-methylbenzenecarbothioyl)-1,3-dihydroimidazol-2-one
• Synonyms: 1,3-dihydro-4-methyl-5-(4-methylthiobenzoyl)-2h-imidazol-2-one

Database IDs

• CAS Number: 77671-31-9

CALCULATED PROPERTIES

• Acid pKa: 10.073153
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6193433
• LogD (pH = 7.4): 2.6185026
• Log P: 2.619354
• Molar Refractivity: 70.3182 cm^3
• Polarizability: 26.10511 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%