ChemFOnt: Showing chemical card for Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol (CFc000228771)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:56 UTC

Chemfont ID

CFc000228771

Molecule Identification

Common Name

Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol

Definition

Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol, also known as DISBAC2 or bis-oxonol, 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. Based on a literature review very few articles have been published on Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis-(1,3-diethylthiobarbitate)trimethine oxonol	Generator
Bis-(1,3-diethylthiobarbitic acid)trimethine oxonol	Generator
5-[3-(1,3-Diethyl-4,6-dioxo-2-sulphanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulphanylidene-1,3-diazinane-4,6-dione	HMDB
DiSBAC2	HMDB
Bis-(1,3-diethylthiobarbiturate) trimethine oxonol	HMDB
Bis-oxonol	HMDB
Bis(1,3-diethylthiobarbiturate)trimethineoxonol	MeSH

Chemical Formula

C₁₉H₂₄N₄O₄S₂

Average Molecular Weight

436.55

Monoisotopic Molecular Weight

436.123897617

IUPAC Name

5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Traditional Name

5-[3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

CAS Registry Number

Not Available

SMILES

CCN1C(=O)C(C=CC=C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S

InChI Identifier

InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3

InChI Key

VJYNRXFXHKIGLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiobarbituric acid derivatives

Alternative Parents

Substituents

Thiobarbiturate
1,3-dicarbonyl compound
1,3-diazinane
Thiourea
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.45 m³·mol⁻¹	ChemAxon
Polarizability	44.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249236

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84185

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol (CFc000228771)

MOL for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D MOL for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D SDF for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D-SDF for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

PDB for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D PDB for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

SMILES for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

INCHI for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

Structure for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)

3D Structure for CFc000228771 (Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol)