1-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4,5-trione

• ChemBase ID: 249496
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: N1(C(=O)NC(=O)C1=O)CCc1sccc1
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCc1cccs1
• InChI: InChI=1S/C9H8N2O3S/c12-7-8(13)11(9(14)10-7)4-3-6-2-1-5-15-6/h1-2,5H,3-4H2,(H,10,12,14)
• InChIKey: IDYWZSYRNZHKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4,5-trione
• Synonyms: 1-(2-thien-2-ylethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD06655853
• PubChem SID: 164305406
• PubChem CID: 4962430

CALCULATED PROPERTIES

• Acid pKa: 7.335685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93979234
• LogD (pH = 7.4): 0.61734277
• Log P: 0.94601434
• Molar Refractivity: 52.6902 cm^3
• Polarizability: 20.112782 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%