2-Cyanothioacetamide - ≥98% , CAS No.7357-70-2

CAS: 7357-70-2 Cat. No.: C186324 Molecular Weight: 100.1 EC Number: 615-994-7

GRADE & PURITY ≥98%

Synonyms

cyanoacetothioamide | 2-Cyanothioactamide | Cyanothioacetamide | F3308-0295 | MFCD00010025 | Cyanothioacetamide;Ethanethioamide, 2-cyano- | BB 0262965 | 2-Cyanoethanethioamide | 2-cyano-ethanethioamide | BCP32414 | STR02955 | NSC53405 | NSC-53405 | 2-Cyan

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Product Application:

2-Cyanothioacetamide was used in the synthesis of 3,4-trans-4-aryl-3-(1-pyridinio)-1,2,3,4-tetrahydropyridine-6-thiolates and bis[6-(2-aryl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile]. It was also used as a building block for 2-pyridothiones.

Specifications

Synonyms

cyanoacetothioamide | 2-Cyanothioactamide | Cyanothioacetamide | F3308-0295 | MFCD00010025 | Cyanothioacetamide;Ethanethioamide, 2-cyano- | BB 0262965 | 2-Cyanoethanethioamide | 2-cyano-ethanethioamide | BCP32414 | STR02955 | NSC53405 | NSC-53405 | 2-Cyan

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191825
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191825
• Canonical Smiles: C(C#N)C(=S)N
• IUPAC Name: 2-cyanoethanethioamide
• InChIKey: BHPYMZQTCPRLNR-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)
• Isomeric SMILES: C(C#N)C(=S)N
• WGK Germany: 3
• Molecular Weight: 100.1
• Reaxy-Rn: 1699934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Thiocarboxylic acid amides Nitriles Thiocarbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioamide - Thiocarboxylic acid amide - Nitrile - Carbonitrile - 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: 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

Chemical and Physical Properties

• Solubility: Does not mix well with water.
• Sensitivity: light sensitive
• Melt Point(°C): 118-120 °C (lit.)
• Molecular Weight: 100.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.01 Da
• Monoisotopic Mass: 100.01 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 98.600
• 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