5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 133166
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)Cc1cnc[nH]1
• Canonical SMILES: S=C1NC(C(=O)N1c1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)
• InChIKey: BANMZNRKVSFJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-5-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(3H-imidazol-4-ylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-histidine

Database IDs

• CAS Number: 5835-68-7
• MDL Number: MFCD00057206
• PubChem SID: 24898127; 162227443
• PubChem CID: 3486739

CALCULATED PROPERTIES

• Acid pKa: 11.623022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59203786
• LogD (pH = 7.4): 1.056618
• Log P: 1.1192039
• Molar Refractivity: 75.7669 cm^3
• Polarizability: 29.14585 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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