2-Amino-5-(benzylthio)-1,3,4-thiadiazole - ≥98%(HPLC) , CAS No.25660-71-3

CAS: 25660-71-3 Cat. No.: A151013 Molecular Weight: 223.31 EC Number: 806-931-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

T70666 | PDK1 inhibitor GS2334470 | 5-(Benzylthio)-1,3,4-thiadiazole-2-amine | Oprea1_100340 | R7O0O4110G | 2-Amino-5-benzylthio-1,3,4-thiadiazole, AldrichCPR | BHIGBGKIAJJBGD-UHFFFAOYSA-N | 5-Benzylsulfanyl-[1,3,4]thiadiazol-2-ylamine | 5-benzylsulfanyl[

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

T70666 | PDK1 inhibitor GS2334470 | 5-(Benzylthio)-1, 3, 4-thiadiazole-2-amine | Oprea1_100340 | R7O0O4110G | 2-Amino-5-benzylthio-1, 3, 4-thiadiazole, AldrichCPR | BHIGBGKIAJJBGD-UHFFFAOYSA-N | 5-Benzylsulfanyl-[1, 3, 4]thiadiazol-2-ylamine | 5-benzylsulfanyl[

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756430
• Canonical Smiles: C1=CC=C(C=C1)CSC2=NN=C(S2)N
• IUPAC Name: 5-benzylsulfanyl-1,3,4-thiadiazol-2-amine
• InChIKey: BHIGBGKIAJJBGD-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)CSC2=NN=C(S2)N
• RTECS: XI2898500
• Molecular Weight: 223.31
• Reaxy-Rn: 174043
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174043&ln=

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 2-amino-5-substituted-1,3,4-thiadiazoles Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Monocyclic benzene moiety - Benzenoid - Thiadiazole - Azole - Heteroaromatic compound - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 157-161°C
• Molecular Weight: 223.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 223.024 Da
• Monoisotopic Mass: 223.024 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 173.000
• 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