Thiamylal sodium (CHEM018682)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:26:53 UTC
Update Date2016-11-09 01:15:51 UTC
Accession NumberCHEM018682
Identification
Common NameThiamylal sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SuritalKegg
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-2,5-dihydropyrimidin-4-olic acidGenerator
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulphanylidene-2,5-dihydropyrimidin-4-olateGenerator
Sodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulphanylidene-2,5-dihydropyrimidin-4-olic acidGenerator
Parke davis brand OF thiamylal sodiumMeSH
Sodium, thiamylalMeSH
ThiamylalMeSH
ThioquinalbarbitoneMeSH
Chemical FormulaC12H17N2NaO2S
Average Molecular Mass276.330 g/mol
Monoisotopic Mass276.091 g/mol
CAS Registry Number337-47-3
IUPAC Namesodium 6-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-2,5-dihydropyrimidin-4-olate
Traditional Namesodium 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 IdentifierInChI=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 KeyLYZGJWXNOGIVQA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.02ALOGPS
logP3.66ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.01 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.83 m³·mol⁻¹ChemAxon
Polarizability26.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5090000000-7100bddad4ea56e366b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-5290000000-d1286736192159bbf2d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f0a9acc5e34a86d477d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1190000000-9033dbd3d6146fbbe61cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-955c86431a9aac1fd9bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1db01c2e4cd08f767c92Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001404
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9557
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available