3-(4-methylphenyl)-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233451
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: N1(C(=S)NC(C1=O)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C1NC(=S)N(C1=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C13H16N2OS/c1-8(2)11-12(16)15(13(17)14-11)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,17)
• InChIKey: URLRESQYWGFJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-isopropyl-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-isopropyl-3-(4-methylphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961605
• PubChem SID: 164289361
• PubChem CID: 4356367

CALCULATED PROPERTIES

• Acid pKa: 11.671178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2909641
• LogD (pH = 7.4): 3.2909415
• Log P: 3.2909644
• Molar Refractivity: 72.242 cm^3
• Polarizability: 28.191925 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%