ContaminantDB: Thiamylal sodium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:26:53 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018682

Identification

Common Name

Thiamylal sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Surital	Kegg
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-2,5-dihydropyrimidin-4-olic acid	Generator
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulphanylidene-2,5-dihydropyrimidin-4-olate	Generator
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulphanylidene-2,5-dihydropyrimidin-4-olic acid	Generator
Parke davis brand OF thiamylal sodium	MeSH
Sodium, thiamylal	MeSH
Thiamylal	MeSH
Thioquinalbarbitone	MeSH

Chemical Formula

C₁₂H₁₇N₂NaO₂S

Average Molecular Mass

276.330 g/mol

Monoisotopic Mass

276.091 g/mol

CAS Registry Number

337-47-3

IUPAC Name

sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-2,5-dihydropyrimidin-4-olate

Traditional Name

sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenepyrimidin-4-olate

SMILES

[Na+].CCCC(C)C1(CC=C)C(O)=NC(=S)N=C1[O-]

InChI Identifier

InChI=1S/C12H18N2O2S.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1

InChI Key

LYZGJWXNOGIVQA-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Isothiourea
N-acylimine
Carboxylic acid derivative
Azacycle
Organic alkali metal salt
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic zwitterion
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.66	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.83 m³·mol⁻¹	ChemAxon
Polarizability	26.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5090000000-7100bddad4ea56e366b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-5290000000-d1286736192159bbf2d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f0a9acc5e34a86d477d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-1190000000-9033dbd3d6146fbbe61c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-955c86431a9aac1fd9bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1db01c2e4cd08f767c92	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001404

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9557

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thiamylal sodium (CHEM018682)

Structure for CHEM018682: Thiamylal sodium