1-(4-fluorophenyl)-3-(4-methoxyphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide , CAS No.620589-97-1

CAS: 620589-97-1 Cat. No.: F948365 Molecular Weight: 392.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2C3CS(=O)(=O)CC3N(C2=S)C4=CC=C(C=C4)F
• IUPAC Name: 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• InChIKey: AKHWBOCJQGZDQH-UHFFFAOYSA-N
• INCHI: 1S/C18H17FN2O3S2/c1-24-15-8-6-14(7-9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3
• Molecular Weight: 392.500

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: N-phenylthioureas Methoxyanilines Anisoles Methoxybenzenes Thienoimidazolidines Phenoxy compounds Alkyl aryl ethers Fluorobenzenes Aryl fluorides Sulfones Thiolanes Thiophenes Thioureas Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - N-phenylthiourea - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Thienoimidazolidine - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Thiophene - Thiolane - Sulfone - Thiourea - Azacycle - Ether - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Molecular Weight: 392.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 392.066 Da
• Monoisotopic Mass: 392.066 Da
• Topological Polar Surface Area: 90.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 637.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1