5-(5-bromothiophen-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 268918
• Molecular Formular: C8H7BrN2O2S
• Molecular Mass: 275.12238
• Monoisotopic Mass: 273.94116047
• SMILES: C1(C(=O)NC(=O)N1)(c1sc(cc1)Br)C
• Canonical SMILES: CC1(NC(=O)NC1=O)c1ccc(s1)Br
• InChI: InChI=1S/C8H7BrN2O2S/c1-8(4-2-3-5(9)14-4)6(12)10-7(13)11-8/h2-3H,1H3,(H2,10,11,12,13)
• InChIKey: BWNAJTWFYYYMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromothiophen-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(5-bromothiophen-2-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(5-bromothiophen-2-yl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12819856
• PubChem SID: 164324828
• PubChem CID: 50987607

CALCULATED PROPERTIES

• Acid pKa: 9.230612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7665249
• LogD (pH = 7.4): 1.7603102
• Log P: 1.7666048
• Molar Refractivity: 53.7899 cm^3
• Polarizability: 21.200916 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%