1,3-Bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudourea - ≥98% , CAS No.107819-90-9

CAS: 107819-90-9 Cat. No.: B124381 Molecular Weight: 290.38 Beilstein Registry Number: 5815984 EC Number: 690-396-7

GRADE & PURITY ≥98%

Synonyms

N,N'-Bis(tert-butoxycarbonyl)-S-methylisothiourea | S-methyl-N,N'-bis(tert-butoxycarbonyl)isothiourea | N,N'-diBoc-2-Methyl-isothiourea | N,N'-di-tert-butyloxycarbonyl-S-methylisothiourea | 1,3-Di-Boc-2-methylisothiourea | [[[(1,1-dimethylethoxy)carbonyl]

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N, N'-Bis(tert-butoxycarbonyl)-S-methylisothiourea | S-methyl-N, N'-bis(tert-butoxycarbonyl)isothiourea | N, N'-diBoc-2-Methyl-isothiourea | N, N'-di-tert-butyloxycarbonyl-S-methylisothiourea | 1, 3-Di-Boc-2-methylisothiourea | [[[(1, 1-dimethylethoxy)carbonyl]

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759206
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759206
• Canonical Smiles: CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)SC
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
• InChIKey: UQJXXWHAJKRDKY-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)SC
• WGK Germany: 3
• Molecular Weight: 290.38
• Beilstein: 5815984
• Reaxy-Rn: 6600474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6600474&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

• 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
• Direct Parent: Carbamate esters
• 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: Carbamic acid ester - Isothiourea - Carbonic acid derivative - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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

• Sensitivity: heat sensitive
• Melt Point(°C): 115-121°C
• Molecular Weight: 290.380 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 290.13 Da
• Monoisotopic Mass: 290.13 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 367.000
• 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