(5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 113118
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: N1C(=S)N/C(=C/c2cc(O)ccc2)/C1=O
• Canonical SMILES: S=C1NC(=O)/C(=C\c2cccc(c2)O)/N1
• InChI: InChI=1S/C10H8N2O2S/c13-7-3-1-2-6(4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5+
• InChIKey: TUUSMEPEGIXSAQ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-[1-(3-Hydroxy-phenyl)-meth-(Z)-ylidene]-2-thioxo-imidazolidin-4-one

Database IDs

• CAS Number: 74920-46-0
• MDL Number: MFCD00642724
• PubChem SID: 162097601
• PubChem CID: 744523

CALCULATED PROPERTIES

• Acid pKa: 7.8401027
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2618486
• LogD (pH = 7.4): 1.1299623
• Log P: 1.263807
• Molar Refractivity: 61.6993 cm^3
• Polarizability: 23.183132 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.004

Product Information

• Purity: 95+%