5-methyl-5-(thiophen-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 251989
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: C1(C(=O)NC(=O)N1)(c1sccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccs1
• InChI: InChI=1S/C8H8N2O2S/c1-8(5-3-2-4-13-5)6(11)9-7(12)10-8/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: WDAZLLRXKDSCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(thiophen-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(thiophen-2-yl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-thien-2-ylimidazolidine-2,4-dione

Database IDs

• CAS Number: 62031-97-4
• MDL Number: MFCD08261050
• PubChem SID: 164307899
• PubChem CID: 233530

CALCULATED PROPERTIES

• Acid pKa: 9.767264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.831833
• LogD (pH = 7.4): 0.83001715
• Log P: 0.8318562
• Molar Refractivity: 47.0072 cm^3
• Polarizability: 18.138535 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%