3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 245104
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: N1(C(=S)NCC1=O)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1C(=S)NCC1=O
• InChI: InChI=1S/C11H12N2OS/c1-7-3-8(2)5-9(4-7)13-10(14)6-12-11(13)15/h3-5H,6H2,1-2H3,(H,12,15)
• InChIKey: YEQMNNDNDJPUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(3,5-dimethylphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD06386697
• PubChem SID: 164301014
• PubChem CID: 2517671

CALCULATED PROPERTIES

• Acid pKa: 11.743124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3481262
• LogD (pH = 7.4): 2.3481069
• Log P: 2.3481264
• Molar Refractivity: 63.7937 cm^3
• Polarizability: 24.426277 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.665

Product Information

• Purity: 95%