2-amino-4,4-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-one - ≥97% , CAS No.1621686-10-9

CAS: 1621686-10-9 Cat. No.: A174640 Molecular Weight: 196.27

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)CCC2=C1N=C(S2)N)C
• IUPAC Name: 2-amino-4,4-dimethyl-6,7-dihydro-1,3-benzothiazol-5-one
• InChIKey: AFXWBYHBKNUUMQ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2OS/c1-9(2)6(12)4-3-5-7(9)11-8(10)13-5/h3-4H2,1-2H3,(H2,10,11)
• Isomeric SMILES: CC1(C(=O)CCC2=C1N=C(S2)N)C
• Molecular Weight: 196.27
• Reaxy-Rn: 31344321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31344321&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Aminothiazoles
          • Level6 2-amino-1,3-thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Aminothiazoles
• Direct Parent: 2-amino-1,3-thiazoles
• Alternative Parents: Heteroaromatic compounds Cyclic ketones Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-thiazol-2-amine - Heteroaromatic compound - Cyclic ketone - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-1,3-thiazoles. These are compounds containing a 1,3-thiazole ring substituted by an amine group at the 2-position.
• 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: 196.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 196.067 Da
• Monoisotopic Mass: 196.067 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• 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