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Thioacetanilide - >98.0%, high purity , CAS No.637-53-6
Basic Description
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%
Shipped In
Normal
Product Description
Metabolism and acute toxicity of thioacetanilide has been studied in rat. Thioacetanilide undergoes nucleophilic addition reaction with superoxide ion in dimethyl sulfoxide.
Taxonomic Classification
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504760226
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504760226
IUPAC Name
N-phenylethanethioamide
INCHI
InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
InChIKey
MWCGLTCRJJFXKR-UHFFFAOYSA-N
Smiles
CC(=S)NC1=CC=CC=C1
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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H1926176