5-(1-benzothiophen-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 116842
• Molecular Formular: C11H8N2O2S
• Molecular Mass: 232.25842
• Monoisotopic Mass: 232.03064851
• SMILES: c1(C2C(=O)NC(=O)N2)csc2c1cccc2
• Canonical SMILES: O=C1NC(=O)C(N1)c1csc2c1cccc2
• InChI: InChI=1S/C11H8N2O2S/c14-10-9(12-11(15)13-10)7-5-16-8-4-2-1-3-6(7)8/h1-5,9H,(H2,12,13,14,15)
• InChIKey: HJAGVZNIDXBAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-benzothiophen-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-(1-benzothien-3-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16653116
• PubChem SID: 162102043
• PubChem CID: 45496517

CALCULATED PROPERTIES

• Acid pKa: 9.5732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3621975
• LogD (pH = 7.4): 1.3593621
• Log P: 1.3622338
• Molar Refractivity: 58.7441 cm^3
• Polarizability: 23.70906 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.756

Product Information

• Purity: 95+%