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

• ChemBase ID: 132856
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: CCCC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CCCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2OS/c1-2-6-10-11(15)14(12(16)13-10)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,16)
• InChIKey: ZUNXHUPAUYHHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-propyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-phenyl-5-propyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-norvaline

Database IDs

• CAS Number: 66703-27-3
• MDL Number: MFCD00057210
• PubChem SID: 162227133; 24898262
• PubChem CID: 2872311

CALCULATED PROPERTIES

• Acid pKa: 11.657109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8571386
• LogD (pH = 7.4): 2.857115
• Log P: 2.8571389
• Molar Refractivity: 67.3302 cm^3
• Polarizability: 26.426552 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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