Diethylthiocarbamoyl Chloride - ≥95% , CAS No.88-11-9

CAS: 88-11-9 Cat. No.: D332701 Molecular Weight: 151.66 EC Number: 201-799-0

GRADE & PURITY ≥95%

Synonyms

NSC379476 | NSC-379476 | STK301834 | (chloromethanethioyl)diethylamine | DTXSID0075364 | EN300-22158 | diethylcarbamothioic chloride | HUUSTUALCPTCGJ-UHFFFAOYSA-N | GEO-03231 | N,N-Diethylcarbamothioic chloride | MFCD00022106 | FT-0624912 | N,N-diethylcar

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Diethylthiocarbamoyl chloride is a thiocarbamoyl derivative. It has been reported to participate in the thionation of amides as thionating reagent.

Application：

Diethylthiocarbamoyl chloride (N,N′-Diethylthiocarbamoyl chloride) may be used in the following syntheses:
aryl isothiocyanates
5-substituted 4-methyl-2-thiazolyl diethyldithiocarbamates
novel type of vasorelaxant hybrid compounds
Diethylthiocarbamoyl chloride may be used in the synthesis of 2,6-dimethyl-3,5-dicarbomethoxy-4-(2-difluoromethoxy- 5-isothiocyanatophenyl)-1,4-dihydropyridine.

Specifications

Synonyms

NSC379476 | NSC-379476 | STK301834 | (chloromethanethioyl)diethylamine | DTXSID0075364 | EN300-22158 | diethylcarbamothioic chloride | HUUSTUALCPTCGJ-UHFFFAOYSA-N | GEO-03231 | N, N-Diethylcarbamothioic chloride | MFCD00022106 | FT-0624912 | N, N-diethylcar

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=S)Cl
• IUPAC Name: N,N-diethylcarbamothioyl chloride
• InChIKey: HUUSTUALCPTCGJ-UHFFFAOYSA-N
• INCHI: 1S/C5H10ClNS/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C(=S)Cl
• Molecular Weight: 151.66
• Reaxy-Rn: 506688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506688&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiocarbonyl compounds
      • Subclass Thiocarbamic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiocarbonyl compounds
• Subclass: Thiocarbamic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocarbamic acid halides
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiocarbamic acid halide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiocarbamic acid halides. These are organic compounds containing a functional group with the general structure R1C(=S)N(R2)R3 (R1=halogen; R2,R3=H, alkyl, aryl).
• 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: Soluble in Dichloromethane and Ethyl Acetate
• Sensitivity: Hygroscopic
• Boil Point(°C): 113 °C/10 mmHg
• Melt Point(°C): 45-50°C (lit.)
• Molecular Weight: 151.660 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 151.022 Da
• Monoisotopic Mass: 151.022 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 80.500
• 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