1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea - ≥96% , CAS No.34840-23-8

CAS: 34840-23-8 Cat. No.: B183906 Molecular Weight: 206.22 EC Number: 252-240-2

GRADE & PURITY ≥96%

Synonyms

34840-23-8|1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea|Methyl (((methoxycarbonyl)amino)(methylthio)methylene)carbamate|1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura|methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate|1,3-bis(m

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

34840-23-8 | 1, 3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea | Methyl (((methoxycarbonyl)amino)(methylthio)methylene)carbamate | 1, 3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura | methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate | 1, 3-bis(m

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504756415
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756415
• Canonical Smiles: COC(=O)NC(=NC(=O)OC)SC
• IUPAC Name: methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
• InChIKey: KHBXLYPOXVQKJG-UHFFFAOYSA-N
• INCHI: 1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)
• Isomeric SMILES: COC(=O)NC(=NC(=O)OC)SC
• Molecular Weight: 206.22
• Reaxy-Rn: 1874452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874452&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters
              • Level8 Methylcarbamates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives - Carbamate esters
• Direct Parent: Methylcarbamates
• Alternative Parents: Organic carbonic acids and derivatives Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methylcarbamate - Isothiourea - Carbonic acid derivative - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Imine - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methylcarbamates. These are methyl esters of carbamic acid.
• 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: 206.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 206.036 Da
• Monoisotopic Mass: 206.036 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1