N-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280990
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: S1(=O)(=O)CC(NC(=O)n2cncc2)CC1
• Canonical SMILES: O=C(n1cncc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H11N3O3S/c12-8(11-3-2-9-6-11)10-7-1-4-15(13,14)5-7/h2-3,6-7H,1,4-5H2,(H,10,12)
• InChIKey: MMTQQESMGMMALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)imidazole-1-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099731
• PubChem SID: 180666521
• PubChem CID: 43145405

CALCULATED PROPERTIES

• Acid pKa: 15.407283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1557786
• LogD (pH = 7.4): -2.1552083
• Log P: -2.155201
• Molar Refractivity: 52.4075 cm^3
• Polarizability: 21.123549 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.555

Product Information

• Purity: 95%