5,5-dimethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 155140
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: CC1(C(=O)N(C(=S)N1)c1ccccc1)C
• Canonical SMILES: S=C1NC(C(=O)N1c1ccccc1)(C)C
• InChI: InChI=1S/C11H12N2OS/c1-11(2)9(14)13(10(15)12-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,15)
• InChIKey: SOWKARYGXPPVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5,5-dimethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-α-aminoisobutyric acid

Database IDs

• CAS Number: 21083-30-7
• MDL Number: MFCD00057205
• PubChem SID: 24899000; 162249278
• PubChem CID: 4177959

CALCULATED PROPERTIES

• Acid pKa: 11.571023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3228133
• LogD (pH = 7.4): 2.3227847
• Log P: 2.3228137
• Molar Refractivity: 62.9185 cm^3
• Polarizability: 24.582584 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H12N2OS