Aramite solution - analytical standard, Moligand™, 10μg/ml in methanol,u=3% , CAS No.15263-53-3

CAS: 15263-53-3 Cat. No.: A110027 Formule: C₇H₁₅N₃O₂S₂ Poids moléculaire: 237.34 Numéro CE: 620-418-2

GRADE & PURITY Analytical standard, Moligand™, 10μg/ml in methanol,u=3%

Synonyms

E78692 | SCHEMBL25918 | S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate | Cartap [BSI:ISO] | DTXSID4044165 | AMY22830 | CARBAMOTHIOIC ACID SC,SC'-(2-(DIMETHYLAMINO)-1,3-PROPANEDIYL) ESTER | FT-0658836 | 1,3-Di(carbamoylthio)-2-dimethylaminopropa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

E78692 | SCHEMBL25918 | S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate | Cartap [BSI:ISO] | DTXSID4044165 | AMY22830 | CARBAMOTHIOIC ACID SC,SC'-(2-(DIMETHYLAMINO)-1,3-PROPANEDIYL) ESTER | FT-0658836 | 1,3-Di(carbamoylthio)-2-dimethylaminopropa

Spécifications et pureté

analytical standard, Moligand™, 10μg/ml in methanol,u=3%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Analytical standard, Moligand™

Noms et identifiants

Sourires canoniques

CN(C)C(CSC(=O)N)CSC(=O)N

IUPAC Name

S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

InChIKey

IRUJZVNXZWPBMU-UHFFFAOYSA-N

INCHI

1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

Isomères SMILES

CN(C)C(CSC(=O)N)CSC(=O)N

Poids moléculaire

237.34

Reaxy-Rn

1954913

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1954913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thiocarbonyl compounds
      • Subclass Thiocarbamic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thiocarbonyl compounds
• Subclass: Thiocarbamic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocarbamic acid derivatives
• Alternative Parents: Trialkylamines Organic carbonic acids and derivatives Sulfenyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Thiocarbamic acid derivative - Tertiary amine - Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
• External Descriptors: Nereistoxin insecticides

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

Cibles associées (humaines)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Bemisia tabaci (599 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 237.300 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 237.061 Da
• Monoisotopic Mass: 237.061 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 14
• 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: 1