3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 274233
• Molecular Formular: C8H9ClN4O2S
• Molecular Mass: 260.70066
• Monoisotopic Mass: 260.01347423
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1c(snn1)Cl
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nnsc1Cl)(C)C
• InChI: InChI=1S/C8H9ClN4O2S/c1-8(2)6(14)13(7(15)10-8)3-4-5(9)16-12-11-4/h3H2,1-2H3,(H,10,15)
• InChIKey: YOMPPGQPRLFUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12144539
• PubChem SID: 164330143
• PubChem CID: 43407959

CALCULATED PROPERTIES

• Acid pKa: 9.507309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93966645
• LogD (pH = 7.4): 0.9363687
• Log P: 0.939709
• Molar Refractivity: 57.5031 cm^3
• Polarizability: 22.24955 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.136

Product Information

• Purity: 95%