1-(Bis-aziridin-1-YL-phosphinothioyl)-2-trichloromethyl-4,5-dihydro-1H-imidazole , CAS No.109827-56-7

CAS: 109827-56-7 Cat. No.: B933309 Molecular Weight: 333.600 EC Number: 654-061-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C(=N1)C(Cl)(Cl)Cl)P(=S)(N2CC2)N3CC3
• IUPAC Name: bis(aziridin-1-yl)-sulfanylidene-[2-(trichloromethyl)-4,5-dihydroimidazol-1-yl]-lambda5-phosphane
• InChIKey: MJFTWFZZGOVVBT-UHFFFAOYSA-N
• INCHI: 1S/C8H12Cl3N4PS/c9-8(10,11)7-12-1-2-15(7)16(17,13-3-4-13)14-5-6-14/h1-6H2
• Molecular Weight: 333.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Organic thiophosphoric acids and derivatives Imidazolines Propargyl-type 1,3-dipolar organic compounds Aziridines Azacyclic compounds Amidines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Organic thiophosphoric acid or derivatives - Imidolactam - 2-imidazoline - Amidine - Aziridine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• 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: 333.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 331.959 Da
• Monoisotopic Mass: 331.959 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 399.000
• 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