1,3-Diethyl-2-thiobarbituric acid - ≥95% , CAS No.5217-47-0

CAS: 5217-47-0 Cat. No.: D474331 Molecular Weight: 200.26 EC Number: 226-010-7

GRADE & PURITY ≥95%

Synonyms

2-(2-(Dimethylamino)ethyl)pyridine | 1U6 | Z57354986 | 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 1,3-Diethylthiobarbituric acid | 1.3-Diethyl-2-thiobarbituric acid | F87998 | NSC 158284 | 1,3-DIETHYL-2-THIOBARBITURICACID | BXB40M6A7W | SR-0100

Storage

Room temperature

Overview

Description

1,3-Diethyl-2-thiobarbituric acid (DETBA) was used as coinitiator during the photopolymerization of dental materials. It was used as reagent in electrochemical oxidation of 3,4-dihydroxybenzoic acid to yield benzofuro[2,3-d]pyrimidine derivatives. It was used in DETBA assay for determination of nicotine metabolites in human urine by HPLC.

Specifications

Synonyms

2-(2-(Dimethylamino)ethyl)pyridine | 1U6 | Z57354986 | 1, 3-diethyl-2-sulfanylidene-1, 3-diazinane-4, 6-dione | 1, 3-Diethylthiobarbituric acid | 1.3-Diethyl-2-thiobarbituric acid | F87998 | NSC 158284 | 1, 3-DIETHYL-2-THIOBARBITURICACID | BXB40M6A7W | SR-0100

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504755324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755324
• Canonical Smiles: CCN1C(=O)CC(=O)N(C1=S)CC
• IUPAC Name: 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
• Isomeric SMILES: CCN1C(=O)CC(=O)N(C1=S)CC
• WGK Germany: 3
• Molecular Weight: 200.26
• Reaxy-Rn: 181376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=181376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Thiobarbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Thiobarbituric acid derivatives
• Alternative Parents: Diazinanes 1,3-dicarbonyl compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiobarbiturate - 1,3-diazinane - 1,3-dicarbonyl compound - Thiourea - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

Associated Targets(non-human)

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 1 M NaOH: soluble 50mg/mL, clear, colorless to light yellow
• Melt Point(°C): 109-112 °C
• Molecular Weight: 200.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.062 Da
• Monoisotopic Mass: 200.062 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 241.000
• 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