N-[(E)-2-thienylmethylidene]aniline , CAS No.1191913-61-7

CAS: 1191913-61-7 Cat. No.: N969371 Peso molecular: 187.26 PubChem CID: 961554

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N=CC2=CC=CS2
• IUPAC Name: N-phenyl-1-thiophen-2-ylmethanimine
• InChIKey: NLHBEOFSSBIRFO-UHFFFAOYSA-N
• INCHI: 1S/C11H9NS/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-11/h1-9H
• Isómeros SMILES: C1=CC=C(C=C1)N=CC2=CC=CS2
• PubChem CID: 961554
• Peso molecular: 187.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiophenes Heteroaromatic compounds Shiff bases Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Shiff base - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Peso molecular: 187.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.046 Da
• Monoisotopic Mass: 187.046 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 173.000
• 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