5-(2-furanylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide , CAS No.F668257

CAS: F668257 Cat. No.: F668257 Peso molecular: 241.3

Synonyms

SMR000529050 | NCI60_006650 | 1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino]- N, N-dimethyl-, monohydrobromide | NCIMech_000410 | cid_360474 | BDBM43478 | BDBM50590857 | [5-(2-furfurylimino)-1,2,4-dithiazol-3-yl]-dimethyl-amine;hydrobromide | 5-(2-fu

Storage

Room temperature

Specifications

Sinónimos

SMR000529050 | NCI60_006650 | 1, 2, 4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino]- N, N-dimethyl-, monohydrobromide | NCIMech_000410 | cid_360474 | BDBM43478 | BDBM50590857 | [5-(2-furfurylimino)-1, 2, 4-dithiazol-3-yl]-dimethyl-amine;hydrobromide | 5-(2-fu

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.5

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=NC(=NCC2=CC=CO2)SS1
• IUPAC Name: 5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine
• InChIKey: IIINLXGWSVXPIL-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3OS2/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7/h3-5H,6H2,1-2H3
• Isómeros SMILES: CN(C)C1=NC(=NCC2=CC=CO2)SS1
• Peso molecular: 241.3
• Reaxy-Rn: 5389230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5389230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Heteroaromatic compounds Furans Azoles Oxacyclic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Heteroaromatic compound - Furan - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Objetivos asociados (humanos)

VSIR Tbio V-type immunoglobulin domain-containing suppressor of T-cell activation (0 Activities)

Discover Target: VSIR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 241.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 241.034 Da
• Monoisotopic Mass: 241.034 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• 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