Thioacetanilide - ≥98% , CAS No.637-53-6

CAS: 637-53-6 Cat. No.: T161816 Molecular Weight: 151.23 Beilstein Registry Number: 12245 EC Number: 211-288-4 PubChem CID: 820777

GRADE & PURITY ≥98%

Synonyms

SCHEMBL340780 | WLN: SUY1&MR | FT-0693782 | BDBM50499816 | MFCD00004942 | EINECS 211-288-4 | BRN 2205727 | Q27282872 | THIOACETANILIDE [INCI] | Thioacetanilide, 98% | NSC36984 | NSC-36984 | AQ-012/40221353 | Ethanethioamide, N-phenyl- | Thioacetanilide |

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

Metabolism and acute toxicity of thioacetanilide has been studied in rat. Thioacetanilide undergoes nucleophilic addition reaction with superoxide ion in dimethyl sulfoxide.

Specifications

Synonyms

SCHEMBL340780 | WLN: SUY1&MR | FT-0693782 | BDBM50499816 | MFCD00004942 | EINECS 211-288-4 | BRN 2205727 | Q27282872 | THIOACETANILIDE [INCI] | Thioacetanilide, 98% | NSC36984 | NSC-36984 | AQ-012/40221353 | Ethanethioamide, N-phenyl- | Thioacetanilide |

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760226
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760226
• Canonical Smiles: CC(=S)NC1=CC=CC=C1
• IUPAC Name: N-phenylethanethioamide
• InChIKey: MWCGLTCRJJFXKR-UHFFFAOYSA-N
• INCHI: 1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
• Isomeric SMILES: CC(=S)NC1=CC=CC=C1
• WGK Germany: 3
• RTECS: AE7350000
• PubChem CID: 820777
• Molecular Weight: 151.23
• Beilstein: 12245
• Reaxy-Rn: 2205727

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Boil Point(°C): 147°C/1mmHg
• Melt Point(°C): 76-79°C
• Molecular Weight: 151.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.046 Da
• Monoisotopic Mass: 151.046 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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