4-(Chloromethyl)-N-(p-tolyl)thiazol-2-amine , CAS No.33188-18-0

CAS: 33188-18-0 Cat. No.: C1057828 PubChem CID: 20847879

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC2=NC(=CS2)CCl.Cl
• IUPAC Name: 4-(chloromethyl)-N-(4-methylphenyl)-1,3-thiazol-2-amine;hydrochloride
• InChIKey: JSHQPMPGROKHOC-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN2S.ClH/c1-8-2-4-9(5-3-8)13-11-14-10(6-12)7-15-11;/h2-5,7H,6H2,1H3,(H,13,14);1H
• Isomeric SMILES: CC1=CC=C(C=C1)NC2=NC(=CS2)CCl.Cl
• Alternate CAS: 33188-18-0
• PubChem CID: 20847879

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Toluenes 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Toluene - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrochloride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 238.740 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 238.033 Da
• Monoisotopic Mass: 238.033 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 195.000
• 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