N,N'-dimethyl(dodecylsulfanyl)methanimidamide hydrobromide - ≥95% , CAS No.63680-50-2

CAS: 63680-50-2 Cat. No.: N974695 Molecular Weight: 353.400 EC Number: 979-029-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCSC(=NC)NC.Br
• IUPAC Name: dodecyl N,N'-dimethylcarbamimidothioate;hydrobromide
• InChIKey: YSRRUZMIQBDYBJ-UHFFFAOYSA-N
• INCHI: 1S/C15H32N2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-15(16-2)17-3;/h4-14H2,1-3H3,(H,16,17);1H
• Molecular Weight: 353.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothioureas

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothioureas
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothioureas
• Alternative Parents: Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Imines Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrobromide - Organonitrogen compound - Imine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=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

• Molecular Weight: 353.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 352.155 Da
• Monoisotopic Mass: 352.155 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 193.000
• 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: 2

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