Vernolat - analytical standard , CAS No.1929-77-7

CAS: 1929-77-7 Cat. No.: V113968 Molecular Weight: 203.34 Beilstein Registry Number: 1767659 EC Number: 217-681-7 PubChem CID: 16003

GRADE & PURITY Analytical standard

Synonyms

CARBAMOTHIOIC ACID, N,N-DIPROPYL-, S-PROPYL ESTER | Dipropylthiocarbamic acid S-propyl ester | Vernolat, PESTANAL(R), analytical standard | Vernolat | DTXCID504376 | E78ZFF4KQ0 | Propyl-N,N-dipropylthiolcarbamate | Propyl N,N-dipropylthiolcarbamate | SCHE

Storage

Room temperature

Shipped In

Normal

Overview

Vernolat is an herbicide, also known as S-Propyl dipropylthiocarbamate. It is a thiocarbamate compound that is also used as a general pesticide. It is commonly used to kill weeds in soybeans, peanuts and sweet potatoes .

Specifications

Synonyms

CARBAMOTHIOIC ACID, N, N-DIPROPYL-, S-PROPYL ESTER | Dipropylthiocarbamic acid S-propyl ester | Vernolat, PESTANAL(R), analytical standard | Vernolat | DTXCID504376 | E78ZFF4KQ0 | Propyl-N, N-dipropylthiolcarbamate | Propyl N, N-dipropylthiolcarbamate | SCHE

Specifications & Purity

analytical standard

Biochemical and Physiological Mechanisms

Vernolat has been shown to inhibit aldehyde dehydrogenase (ALDH) in vivo 1. It is genotoxic by causing chromosomal changes such as chromatid exchanges and chromosomal aberrations in vitro.

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCN(CCC)C(=O)SCCC
• IUPAC Name: S-propyl N,N-dipropylcarbamothioate
• InChIKey: OKUGPJPKMAEJOE-UHFFFAOYSA-N
• INCHI: 1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
• Isomeric SMILES: CCCN(CCC)C(=O)SCCC
• WGK Germany: 2
• RTECS: FA4725000
• PubChem CID: 16003
• UN Number: 3082
• Molecular Weight: 203.34
• Beilstein: 1767659

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiocarbonyl compounds
• Subclass: Thiocarbamic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiocarbamic acid derivatives
• Alternative Parents: Organic carbonic acids and derivatives Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiocarbamic acid derivative - Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: Thiocarbamate herbicides

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)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4376
• Boil Point(°C): 150°C
• Molecular Weight: 203.350 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 203.134 Da
• Monoisotopic Mass: 203.134 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 133.000
• 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