1,3-Dibenzyl-2-[4-(methylsulfanyl)phenyl]imidazolidine - ≥98% , CAS No.312274-28-5

CAS: 312274-28-5 Cat. No.: D1271315 Molecular Weight: 374.5

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=CC=C(C=C1)C2N(CCN2CC3=CC=CC=C3)CC4=CC=CC=C4
• IUPAC Name: 1,3-dibenzyl-2-(4-methylsulfanylphenyl)imidazolidine
• InChIKey: VZJTZCWBTUHXGL-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2S/c1-27-23-14-12-22(13-15-23)24-25(18-20-8-4-2-5-9-20)16-17-26(24)19-21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3
• Molecular Weight: 374.5

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: Thiophenol ethers Benzylamines Alkylarylthioethers Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Aryl thioether - Benzylamine - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 374.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 374.182 Da
• Monoisotopic Mass: 374.182 Da
• Topological Polar Surface Area: 31.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 394.000
• 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