2-Amino-5-phenyl-1,3,4-thiadiazol - ≥98% , CAS No.2002-03-1

CAS: 2002-03-1 Cat. No.: A151014 Molecular Weight: 177.23 EC Number: 626-329-5

GRADE & PURITY ≥98%

Synonyms

MLS000532026 | 2-amino-5-phenyl-[1,3,4]thiadiazole | 2-amino-5-phenyl-[1,3,4]-thiadiazole | Cambridge id 5314822 | NCGC00346710-03 | NSC 677 | Sodium iodide I 131 (USAN:USP:INN) | 2-amino-5-phenyl-1,3,4-thiadiazol | SR-01000632959-1 | DTXSID80277076 | 1,3

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Amino-5-phenyl-1,3,4-thiadiazole on condensation with benzaldehyde (SPT), 4-nitrobenzaldehyde (SNT), 4-methoxybenzaldehyde (SMT), 2-hydroxybenzaldehyde (SSTH) or 2-hydroxyacetophenone affords Schiff′s bases. Its molecular geometry and vibrational frequencies have been evaluated using the Hartree-Fock and density functional method (B3LYP). 2-Amino-5-phenyl-1,3,4-thiadiazole has been reported to inhibit the corrosion of mild steel in 0.5M H2SO4 and 1.0M HCl. Corrosion inhibition has been examined using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS).

Specifications

Synonyms

MLS000532026 | 2-amino-5-phenyl-[1, 3, 4]thiadiazole | 2-amino-5-phenyl-[1, 3, 4]-thiadiazole | Cambridge id 5314822 | NCGC00346710-03 | NSC 677 | Sodium iodide I 131 (USAN:USP:INN) | 2-amino-5-phenyl-1, 3, 4-thiadiazol | SR-01000632959-1 | DTXSID80277076 | 1, 3

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188642
• Canonical Smiles: C1=CC=C(C=C1)C2=NN=C(S2)N
• IUPAC Name: 5-phenyl-1,3,4-thiadiazol-2-amine
• InChIKey: UHZHEOAEJRHUBW-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NN=C(S2)N
• Molecular Weight: 177.23
• Reaxy-Rn: 136054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=136054&ln=

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: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-amino-5-substituted-1,3,4-thiadiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - 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

Associated Targets(Human)

MCF7 (126967 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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Associated Targets(non-human)

Entamoeba histolytica (2676 Activities)

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Plasmodium falciparum (966862 Activities)

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PTR1 Pteridine reductase 1 (345 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Sensitivity: air sensitive
• Melt Point(°C): 223-230 °C
• Molecular Weight: 177.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.036 Da
• Monoisotopic Mass: 177.036 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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