5-ethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 133591
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: CCC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2OS/c1-2-9-10(14)13(11(15)12-9)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
• InChIKey: HIDHIQVHRMAIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-ethyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-α-aminobutyric acid

Database IDs

• CAS Number: 66256-32-4
• MDL Number: MFCD00057209
• PubChem SID: 162227868; 24898973
• PubChem CID: 2872209

CALCULATED PROPERTIES

• Acid pKa: 11.6579
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.41257
• LogD (pH = 7.4): 2.4125464
• Log P: 2.4125702
• Molar Refractivity: 62.7292 cm^3
• Polarizability: 24.582548 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C