1,2-Dimethyl-2-thiopseudourea hydriodide - ≥98% , CAS No.41306-45-0

CAS: 41306-45-0 Cat. No.: D472446 Molecular Weight: 232.09 EC Number: 609-907-1

GRADE & PURITY ≥98%

Synonyms

AKOS015899551 | methyl N'-methylcarbamimidothioate;hydroiodide | 1,2-Dimethyl-2-thiopseudourea hydriodide | AT32120 | 1,2-DIMETHYLISOTHIOUREA HYDROIODIDE | 1,2-dimethyl-isothiourea hydroiodide | 1,2-Dimethyl-2-thiopseudourea hydriodide, 98% | N,S-dimethyl

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

1,2-Dimethyl-2-thiopseudourea hydriodide is a thiourea derivative.

Specifications

Synonyms

AKOS015899551 | methyl N'-methylcarbamimidothioate;hydroiodide | 1, 2-Dimethyl-2-thiopseudourea hydriodide | AT32120 | 1, 2-DIMETHYLISOTHIOUREA HYDROIODIDE | 1, 2-dimethyl-isothiourea hydroiodide | 1, 2-Dimethyl-2-thiopseudourea hydriodide, 98% | N, S-dimethyl

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN=C(N)SC.I
• IUPAC Name: methyl N'-methylcarbamimidothioate;hydroiodide
• InChIKey: UDUMWDDMSHXGGQ-UHFFFAOYSA-N
• INCHI: 1S/C3H8N2S.HI/c1-5-3(4)6-2;/h1-2H3,(H2,4,5);1H
• Isomeric SMILES: CN=C(N)SC.I
• Molecular Weight: 232.09
• Reaxy-Rn: 6513896
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6513896&ln=

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 Imines Hydrocarbon derivatives
• 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 - Hydrocarbon derivative - 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

• Solubility: methanol: soluble 25mg/mL, clear, colorless
• Sensitivity: Light Sensitive；Moisture Sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 134-136℃ (lit.)
• Molecular Weight: 232.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 231.953 Da
• Monoisotopic Mass: 231.953 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 59.800
• 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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