1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione

• ChemBase ID: 74095
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: N1C(=S)C(N(C1c1ccccc1)O)(C)C
• Canonical SMILES: ON1C(NC(=S)C1(C)C)c1ccccc1
• InChI: InChI=1S/C11H14N2OS/c1-11(2)10(15)12-9(13(11)14)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,15)
• InChIKey: WQSXWDOQZZBNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione
• IUPAC Traditional name: 1-hydroxy-5,5-dimethyl-2-phenylimidazolidine-4-thione
• Synonyms: 5,5-Dimethyl-1-hydroxy-2-phenyl-4-thioxoimidazolidine; (5,5-Dimethyl-1-hydroxy-4-thioxoimidazolidin-2-yl)benzene; 5,5-Dimethyl-1-hydroxy-2-phenylimidazolidine-4-thione

Database IDs

• CAS Number: 257869-91-3
• MDL Number: MFCD00800650
• PubChem SID: 162039014
• PubChem CID: 2736549

CALCULATED PROPERTIES

• Acid pKa: 10.1284895
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.014812
• LogD (pH = 7.4): 2.01412
• Log P: 2.0902164
• Molar Refractivity: 63.8408 cm^3
• Polarizability: 25.530651 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: Irritant