5-(2-methylpropyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 134331
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: CC(C)CC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CC(CC1NC(=S)N(C1=O)c1ccccc1)C
• InChI: InChI=1S/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
• InChIKey: FMVWVPAXPVSWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(2-methylpropyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-leucine

Database IDs

• CAS Number: 4399-40-0
• EC Number: 224-529-3
• MDL Number: MFCD00038432
• PubChem SID: 162228608; 24898175
• PubChem CID: 3034585

CALCULATED PROPERTIES

• Acid pKa: 11.65623
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1441576
• LogD (pH = 7.4): 3.1441343
• Log P: 3.1441581
• Molar Refractivity: 71.8788 cm^3
• Polarizability: 28.270922 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