1-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione

• ChemBase ID: 250740
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: N1(C(=O)NC(=O)C1=O)Cc1sccc1
• Canonical SMILES: O=C1NC(=O)C(=O)N1Cc1cccs1
• InChI: InChI=1S/C8H6N2O3S/c11-6-7(12)10(8(13)9-6)4-5-2-1-3-14-5/h1-3H,4H2,(H,9,11,13)
• InChIKey: XCEJXYMMXQBUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(thien-2-ylmethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD07686059
• PubChem SID: 164306650
• PubChem CID: 7131443

CALCULATED PROPERTIES

• Acid pKa: 7.3243256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6509675
• LogD (pH = 7.4): 0.32269543
• Log P: 0.65735316
• Molar Refractivity: 47.8248 cm^3
• Polarizability: 18.300694 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%