4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile , CAS No.143782-25-6

CAS: 143782-25-6 Cat. No.: T668069 Molecular Weight: 327.33 PubChem CID: 132581

Synonyms

RU-56187 | 4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile | L6RT6E57LS | 2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile | Benzonitrile,2-(trifluoromethyl)-4-(3,4,4-trimethyl-

Storage

Room temperature

Specifications

Synonyms

RU-56187 | 4-(3, 4, 4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile | L6RT6E57LS | 2-(trifluoromethyl)-4-(3, 4, 4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile | Benzonitrile, 2-(trifluoromethyl)-4-(3, 4, 4-trimethyl-

Storage

Room temperature

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: CC1(C(=O)N(C(=S)N1C)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
• IUPAC Name: 2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
• InChIKey: HLBUAKQNKJTEIU-UHFFFAOYSA-N
• INCHI: 1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
• Isomeric SMILES: CC1(C(=O)N(C(=S)N1C)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
• PubChem CID: 132581
• Molecular Weight: 327.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Trifluoromethylbenzenes N-phenylthioureas Alpha amino acids and derivatives Benzonitriles Imidazolidinones Thioureas Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - N-phenylthiourea - Benzonitrile - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Thiourea - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen receptor (1 Activities)

Discover Target: AR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 327.330 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 327.065 Da
• Monoisotopic Mass: 327.065 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1