5-(Oxan-4-yl)-1,3,4-thiadiazol-2-amine - ≥98% , CAS No.1343013-17-1

CAS: 1343013-17-1 Cat. No.: O1289234 EC Number: 860-063-2 PubChem CID: 62906049

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCC1C2=NN=C(S2)N
• IUPAC Name: 5-(oxan-4-yl)-1,3,4-thiadiazol-2-amine
• InChIKey: MWCNLYQRYJHYSE-UHFFFAOYSA-N
• INCHI: 1S/C7H11N3OS/c8-7-10-9-6(12-7)5-1-3-11-4-2-5/h5H,1-4H2,(H2,8,10)
• Isomeric SMILES: C1COCCC1C2=NN=C(S2)N
• PubChem CID: 62906049

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles
        • Level5 Aminothiadiazoles
          • Level6 2-amino-1,3,4-thiadiazoles
            • Level7 2-amino-5-substituted-1,3,4-thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Aminothiadiazoles - 2-amino-1,3,4-thiadiazoles
• Direct Parent: 2-amino-5-substituted-1,3,4-thiadiazoles
• Alternative Parents: Oxanes Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-amino-5-substituted-1,3,4-thiadiazole - Oxane - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-5-substituted-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring, as well as a substituent at the 5-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: 185.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 185.062 Da
• Monoisotopic Mass: 185.062 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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