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

• ChemBase ID: 155193
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: CCC(C)C1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CCC(C1NC(=S)N(C1=O)c1ccccc1)C
• InChI: InChI=1S/C13H16N2OS/c1-3-9(2)11-12(16)15(13(17)14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,17)
• InChIKey: NMRFWXLNHGJLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-phenyl-5-(sec-butyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-isoleucine

Database IDs

• CAS Number: 5066-94-4
• EC Number: 225-771-2
• MDL Number: MFCD00057213
• PubChem SID: 24898141; 162249331
• PubChem CID: 3034584

CALCULATED PROPERTIES

• Acid pKa: 11.651807
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2221115
• LogD (pH = 7.4): 3.2220876
• Log P: 3.2221117
• Molar Refractivity: 71.8018 cm^3
• Polarizability: 28.270926 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

Product Information

• Empirical Formula (Hill Notation): C13H16N2OS