2-Amino-5-mercapto-1,3,4-thiadiazole - ≥98%(HPLC) , CAS No.2349-67-9

CAS: 2349-67-9 Cat. No.: A130041 Molecular Weight: 133.2 Beilstein Registry Number: 81728 EC Number: 219-078-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,4-Thiadiazole-2(3H)-thione, 5-amino- | DTXSID1051486 | 1,3,4-Thiadiazole-2(3H)-thione, 5-amino- | 2-Mercapto-5-amino-1,4-thiadiazole | CCRIS 6893 | DB12348 | 2-Thiol-5-amino-1,4-thiadiazole | 2-Amino-.delta.2-1,3,4-thiadiazoline-5-thione | 5-amino-3H-1,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Thiadiazole-2(3H)-thione, 5-amino- | DTXSID1051486 | 1, 3, 4-Thiadiazole-2(3H)-thione, 5-amino- | 2-Mercapto-5-amino-1, 4-thiadiazole | CCRIS 6893 | DB12348 | 2-Thiol-5-amino-1, 4-thiadiazole | 2-Amino-.delta.2-1, 3, 4-thiadiazoline-5-thione | 5-amino-3H-1,

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488192203
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192203
• Canonical Smiles: C1(=NNC(=S)S1)N
• IUPAC Name: 5-amino-3H-1,3,4-thiadiazole-2-thione
• InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
• INCHI: 1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
• Isomeric SMILES: C1(=NNC(=S)S1)N
• WGK Germany: 3
• RTECS: XI4550000
• Molecular Weight: 133.2
• Beilstein: 81728
• Reaxy-Rn: 81728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=81728&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Aminothiadiazoles
• Direct Parent: 2-amino-1,3,4-thiadiazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-amino-1,3,4-thiadiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring.
• 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(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 235°C
• Molecular Weight: 133.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 132.977 Da
• Monoisotopic Mass: 132.977 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 129.000
• 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

References

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