N,N-Dimethyl-N'-(3-thioxo-3H-1,2,4-dithiazol-5-yl)formimidamide - ≥98% , CAS No.1192027-04-5

CAS: 1192027-04-5 Cat. No.: N302537 Molecular Weight: 205.32 EC Number: 816-388-7

GRADE & PURITY ≥98%

Synonyms

(E)-N,N-dimethyl-N'-(3-sulfanylidene-3H-1,2,4-dithiazol-5-yl)methanimidamide | 1192027-04-5 | AB88234 | DDTT Sulfurizing Reagent | SCHEMBL2027740 | (E)-N,N-dimethyl-N'-(3-thioxo-3H-1,2,4-dithiazol-5-yl)formimidamide; DDTT | N,N-dimethyl-N'-(5-sulfanyliden

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

(E)-N, N-dimethyl-N'-(3-sulfanylidene-3H-1, 2, 4-dithiazol-5-yl)methanimidamide | 1192027-04-5 | AB88234 | DDTT Sulfurizing Reagent | SCHEMBL2027740 | (E)-N, N-dimethyl-N'-(3-thioxo-3H-1, 2, 4-dithiazol-5-yl)formimidamide; DDTT | N, N-dimethyl-N'-(5-sulfanyliden

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202352
• Canonical Smiles: CN(C)C=NC1=NC(=S)SS1
• IUPAC Name: N,N-dimethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide
• InChIKey: YRDSDHFBUHFDPG-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3S3/c1-8(2)3-6-4-7-5(9)11-10-4/h3H,1-2H3
• Isomeric SMILES: CN(C)C=NC1=NC(=S)SS1
• Molecular Weight: 205.32
• Reaxy-Rn: 19712031
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19712031&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Dithiazoles
        • Level5 Dithiazolethiones
          • Level6 1,2,4-dithiazole-3-thiones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Dithiazoles
• Intermediate Tree Nodes: Dithiazolethiones
• Direct Parent: 1,2,4-dithiazole-3-thiones
• Alternative Parents: Heteroaromatic compounds Organic disulfides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Formamidines Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-dithiazole-3-thione - Heteroaromatic compound - Organic disulfide - Formamidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-dithiazole-3-thiones. These are organic compounds containing a 1,2,4-dithiazole ring with a thioketone group at ring position 3.
• 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: Air Sensitive
• Boil Point(°C): 293.9±23.0℃(Predicted)
• Molecular Weight: 205.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 204.98 Da
• Monoisotopic Mass: 204.98 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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