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

• ChemBase ID: 71148
• Molecular Formular: C10H6Br2N2O2S
• Molecular Mass: 378.03984
• Monoisotopic Mass: 375.85167244
• SMILES: C1(=S)NC(=O)/C(=C\c2cc(c(c(c2)Br)O)Br)/N1
• Canonical SMILES: O=C1NC(=S)N/C/1=C/c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C10H6Br2N2O2S/c11-5-1-4(2-6(12)8(5)15)3-7-9(16)14-10(17)13-7/h1-3,15H,(H2,13,14,16,17)/b7-3+
• InChIKey: SPEXCGVBDVZFJX-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 5-(3,5-Dibromo-4-hydroxy-benzylidene)-2-thioxo-imidazolidin-4-one

Database IDs

• PubChem SID: 162103577
• PubChem CID: 969468

CALCULATED PROPERTIES

• Acid pKa: 6.580801
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7668252
• LogD (pH = 7.4): 1.8330331
• Log P: 2.8013122
• Molar Refractivity: 76.9449 cm^3
• Polarizability: 29.040924 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false