3-[5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]propanoic acid

• ChemBase ID: 11332
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: N1(C(=S)NC(C1=O)CCC(=O)O)CC=C
• Canonical SMILES: C=CCN1C(=S)NC(C1=O)CCC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h2,6H,1,3-5H2,(H,10,15)(H,12,13)
• InChIKey: RHUKJPGKFXOINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[5-oxo-1-(prop-2-en-1-yl)-2-sulfanylideneimidazolidin-4-yl]propanoic acid
• Synonyms: 3-(1-allyl-5-oxo-2-thioxoimidazolidin-4-yl)propanoic acid; 3-(1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-propionic acid

Database IDs

• CAS Number: 436855-68-4
• MDL Number: MFCD02855356
• PubChem SID: 160974639
• PubChem CID: 3144199

CALCULATED PROPERTIES

• Acid pKa: 4.5371733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39632168
• LogD (pH = 7.4): -2.16857
• Log P: 0.61018854
• Molar Refractivity: 58.3807 cm^3
• Polarizability: 22.677607 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false