tert-Butyl N-(carbamothioylmethyl)carbamate - ≥98%

Cat. No.: T187843

GRADE & PURITY ≥98%

Synonyms

(tert-butoxycarbonylamino)acetothioamide | (tert-butoxycarbonyl-amino)acetothioamide | DTXSID30415901 | tert-Butyl 2-amino-2-thioxoethylcarbamate | MFCD09025922 | N-(2-amino-2-sulfanylideneethyl)carbamic acid tert-butyl ester | SY173669 | tert-butyl n-(2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(tert-butoxycarbonylamino)acetothioamide | (tert-butoxycarbonyl-amino)acetothioamide | DTXSID30415901 | tert-Butyl 2-amino-2-thioxoethylcarbamate | MFCD09025922 | N-(2-amino-2-sulfanylideneethyl)carbamic acid tert-butyl ester | SY173669 | tert-butyl n-(2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC(=S)N
• IUPAC Name: tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate
• InChIKey: AGBIUUFZUPNDTM-UHFFFAOYSA-N
• INCHI: 1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)

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: Carbamate esters Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Thiocarbonyl group - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Molecular Weight: 190.270 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 190.078 Da
• Monoisotopic Mass: 190.078 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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