4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

• CAS: 155180-53-3
• Catalog Number: ACM155180533
• Category: Other Products
• Molecular Weight: 385.403930 [g/mol]
• Molecular Formula: C₁₇H₁₈F₃N₃O₂S
• Synonyms: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• IUPAC Name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• Canonical SMILES: CC1(C(=O)N(C(=S)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
• InChI Key: FIDNKDVRTLFETI-UHFFFAOYSA-N
• Boiling Point: 499.6ºC at 760mmHg
• Flash Point: 255.9ºC
• Density: 1.41g/cm³
• Exact Mass: 385.10700
• H-Bond Acceptor: 6
• H-Bond Donor: 1

Synthetic Use

Upstream Synthesis Route 1

• 155109-08-3

• 155180-53-3

Reference: [1]Current Patent Assignee: Roussel Uclaf - US35956, 1998, E1

Downstream Synthesis Route 1

• 155180-53-3

• 1489236-88-5

Reference: [1]Current Patent Assignee: YALE UNIVERSITY - WO2013/170147, 2013, A1

Downstream Synthesis Route 2

• 155180-53-3

• 1108180-97-7

Reference: [1]Current Patent Assignee: YALE UNIVERSITY - WO2013/170147, 2013, A1
Location in patent: Page/Page column 110
[2]Current Patent Assignee: YALE UNIVERSITY - WO2013/170147, 2013, A1
Location in patent: Page/Page column 96
[3]Gustafson, Jeffrey L.; Neklesa, Taavi K.; Cox, Carly S.; Roth, Anke G.; Buckley, Dennis L.; Tae, Hyun Seop; Sundberg, Thomas B.; Stagg, D. Blake; Hines, John; McDonnell, Donald P.; Norris, John D.; Crews, Craig M.
[Angewandte Chemie - International Edition, 2015, vol. 54, # 33, p. 9659 - 9662][Angew. Chem., 2015, vol. 127, p. 9795 - 9798]
[4]Current Patent Assignee: YALE UNIVERSITY - US2016/22642, 2016, A1
Location in patent: Paragraph 0409; 0455
[5]Barrett, Ryan R.G.; Nash, Claire; Diennet, Marine; Cotnoir-White, David; Doyle, Christopher; Mader, Sylvie; Thomson, Axel A.; Gleason, James L.
[Bioorganic and Medicinal Chemistry Letters, 2022, vol. 55]

* For details of the synthesis route, please refer to the original source to ensure accuracy.