2,4-Dichlorobenzyl carbamimidothioate , CAS No.131916-62-6

CAS: 131916-62-6 Cat. No.: D668177 Molecular Weight: 235.13 PubChem CID: 234811

Synonyms

2,4-dichlorobenzyl carbamimidothioate | RRD-251 | (2,4-dichlorophenyl)methyl carbamimidothioate | 2ZZB8KVZ96 | Carbamimidothioic acid, (2,4-dichlorophenyl)methyl ester | 2,4-Dichlorobenzyl imidothiocarbamate | S-(2,4-Dichlorobenzyl)isothiourea hydrobromid

Storage

Room temperature

Specifications

Synonyms

2, 4-dichlorobenzyl carbamimidothioate | RRD-251 | (2, 4-dichlorophenyl)methyl carbamimidothioate | 2ZZB8KVZ96 | Carbamimidothioic acid, (2, 4-dichlorophenyl)methyl ester | 2, 4-Dichlorobenzyl imidothiocarbamate | S-(2, 4-Dichlorobenzyl)isothiourea hydrobromid

Storage

Room temperature

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)CSC(=N)N
• IUPAC Name: (2,4-dichlorophenyl)methyl carbamimidothioate
• InChIKey: KTXXYZBSQYXMPO-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2N2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)CSC(=N)N
• PubChem CID: 234811
• Molecular Weight: 235.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Organochlorides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (1 Activities)

Discover Target: IDO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 235.130 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 233.979 Da
• Monoisotopic Mass: 233.979 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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: 1