3-(4-methylphenyl)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231516
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: N1(C(=S)NC(C1=O)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(CC1NC(=S)N(C1=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H18N2OS/c1-9(2)8-12-13(17)16(14(18)15-12)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,15,18)
• InChIKey: JXAGITHJEIPOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(4-methylphenyl)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-Isobutyl-2-thioxo-3-p-tolyl-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03973121
• PubChem SID: 164287426
• PubChem CID: 3762364

CALCULATED PROPERTIES

• Acid pKa: 11.6749525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6575792
• LogD (pH = 7.4): 3.6575565
• Log P: 3.6575794
• Molar Refractivity: 76.92 cm^3
• Polarizability: 30.036423 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%