3-(3-Methylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione , CAS No.620590-09-2

CAS: 620590-09-2 Cat. No.: M949239 Molecular Weight: 322.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C3CS(=O)(=O)CC3N(C2=S)CC=C
• IUPAC Name: 3-(3-methylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
• InChIKey: IPVQXIBRDKMCSV-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O2S2/c1-3-7-16-13-9-21(18,19)10-14(13)17(15(16)20)12-6-4-5-11(2)8-12/h3-6,8,13-14H,1,7,9-10H2,2H3
• Molecular Weight: 322.500

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 Thienoimidazolidines Toluenes Thiophenes Thiolanes Sulfones Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - N-phenylthiourea - Thienoimidazolidine - Toluene - Monocyclic benzene moiety - Benzenoid - Sulfone - Thiolane - Thiophene - Thiourea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 322.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 322.081 Da
• Monoisotopic Mass: 322.081 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 540.000
• 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