5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 267316
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: N1C(=O)C(NC1=O)(c1cscc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cscc1
• InChI: InChI=1S/C8H8N2O2S/c1-8(5-2-3-13-4-5)6(11)9-7(12)10-8/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: PUTWZZJHSOQALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16547554
• PubChem SID: 164323226
• PubChem CID: 268924

CALCULATED PROPERTIES

• Acid pKa: 9.796592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.69939506
• LogD (pH = 7.4): 0.6976976
• Log P: 0.69941676
• Molar Refractivity: 47.2231 cm^3
• Polarizability: 18.134855 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%