3-phenyl-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 132763
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: CC(C)C1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CC(C1NC(=S)N(C1=O)c1ccccc1)C
• InChI: InChI=1S/C12H14N2OS/c1-8(2)10-11(15)14(12(16)13-10)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)
• InChIKey: HEIKHJHSVLQGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-isopropyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-valine

Database IDs

• CAS Number: 4333-20-4
• MDL Number: MFCD00038438
• PubChem SID: 24898393; 162227040
• PubChem CID: 2831422

CALCULATED PROPERTIES

• Acid pKa: 11.652352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7775428
• LogD (pH = 7.4): 2.777519
• Log P: 2.777543
• Molar Refractivity: 67.2008 cm^3
• Polarizability: 26.426554 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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