Thioacetamide(TAA) - ACS, ≥99% , CAS No.62-55-5

CAS: 62-55-5 Cat. No.: T118452 Formule: C₂H₅NS Poids moléculaire: 75.13 Beilstein Registry Number: 506006 Numéro CE: 200-541-4 PubChem CID: 2723949

GRADE & PURITY ACS, ≥99%

Synonyms

CH3CSNH2 | F0001-1649 | EC 200-541-4 | Ethanimidothioic acid | Tox21_301295 | Acetothioamide | EN300-19496 | Thioacetamide, Vetec(TM) reagent grade, 98% | Z104474020 | USAF EK-1719 | Acetamide, thio- (VAN) | D70870 | THIOACETAMIDE [HSDB] | C2H5NS | CHEBI:

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Thioacetamide is a thiocarbonyl compound. It undergoes deuterium exchange reaction with D2O to afford N-dideuterated thioacetamide. Infrared spectral investigations of thioacetamide and its deuterated derivative (N-dideuterated thioacetamide) have been reported.
Usually used as Hepatotoxin and carcinogen,and also used as an additive in enantioselective reduction of β-keto esters with immobilized baker′s yeast.

Thioacetamide (TAA) is an indirect hepatotoxin and causes parenchymal cell necrosis. Thioacetamide requires metabolic activation by microsomal CYP2E1 to thioacetamide-S-oxide initially and then to thioacetamide-S-dioxide, which is a highly reactive metabolite, and its reactive metabolites covalently bind to proteins and lipids thereby causing oxidative stress and centrilobular necrosis. Thioacetamide can induce chronic liver fibrosis, encephalopathy and other events model.

Specifications

Synonymes

CH3CSNH2 | F0001-1649 | EC 200-541-4 | Ethanimidothioic acid | Tox21_301295 | Acetothioamide | EN300-19496 | Thioacetamide, Vetec(TM) reagent grade, 98% | Z104474020 | USAF EK-1719 | Acetamide, thio- (VAN) | D70870 | THIOACETAMIDE [HSDB] | C2H5NS | CHEBI:

Spécifications et pureté

ACS, ≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

ACS

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504760838

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760838

Sourires canoniques

CC(=S)N

IUPAC Name

ethanethioamide

InChIKey

YUKQRDCYNOVPGJ-UHFFFAOYSA-N

INCHI

1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)

Isomères SMILES

CC(=S)N

WGK Allemagne

3

RTECS

AC8925000

PubChem CID

2723949

Poids moléculaire

75.13

Beilstein

506006

Reaxy-Rn

506006

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
• External Descriptors: thiocarboxamide

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in ethanol, benzene and petroleum ether. Slightly soluble in water and ether.
• Sensibilité: Moisture sensitive.
• Point de fusion (°C): 108-112°C
• Poids moléculaire: 75.140 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 75.0143 Da
• Monoisotopic Mass: 75.0143 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 33.000
• 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