3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 275748
• Molecular Formular: C10H11BrN2O2S
• Molecular Mass: 303.17554
• Monoisotopic Mass: 301.9724606
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1cc(cs1)Br
• Canonical SMILES: Brc1csc(c1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C10H11BrN2O2S/c1-10(2)8(14)13(9(15)12-10)4-7-3-6(11)5-16-7/h3,5H,4H2,1-2H3,(H,12,15)
• InChIKey: OIOLCMVPZBRLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-[(4-bromothiophen-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16095067
• PubChem SID: 164331658
• PubChem CID: 54593839

CALCULATED PROPERTIES

• Acid pKa: 10.4629135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1810882
• LogD (pH = 7.4): 2.1807215
• Log P: 2.1810927
• Molar Refractivity: 64.2753 cm^3
• Polarizability: 24.758852 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%