(2H,3H-imidazo(2,1-b)(1,3)thiazol-6-yl)methanamine dihydrochloride - ≥97% , CAS No.1052552-59-6

CAS: 1052552-59-6 Cat. No.: H1022474 Molecular Weight: 228.14 EC Number: 845-072-1 PubChem CID: 16426072

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CSC2=NC(=CN21)CN.Cl.Cl
• IUPAC Name: 2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethanamine;dihydrochloride
• InChIKey: LDGKQMMCIVOJLX-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3S.2ClH/c7-3-5-4-9-1-2-10-6(9)8-5;;/h4H,1-3,7H2;2*1H
• Isomeric SMILES: C1CSC2=NC(=CN21)CN.Cl.Cl
• PubChem CID: 16426072
• Molecular Weight: 228.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers N-substituted imidazoles Thiazolidines Heteroaromatic compounds Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - N-substituted imidazole - Heteroaromatic compound - Thiazolidine - Azole - Isothiourea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 228.140 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 227.005 Da
• Monoisotopic Mass: 227.005 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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: 3

XLogP3