Thiethylperazine malate (CHEM018419)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:14:19 UTC
Update Date2026-04-05 15:59:18 UTC
Accession NumberCHEM018419
Identification
Common NameThiethylperazine malate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TorecanKegg
2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioate)Generator
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioate)Generator
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioic acid)Generator
Thiethylperazine malateKEGG
Thiethylperazine malic acidGenerator
NorzineMeSH
Novartis brand OF thiethlperazineMeSH
Novartis brand OF thiethlperazine maleateMeSH
Purdue frederick brand OF thiethlperazineMeSH
Roxane brand OF thiethlperazine maleateMeSH
Thiethlperazine novartis brandMeSH
ThiethylperazineMeSH
Thiethylperazine maleate (2:1)MeSH
Bis(malate)
thiethylperazine
2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
bis(2-hydroxybutanedioate)
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
bis(2-hydroxybutanedioic acid)
Chemical FormulaC30H41N3O10S2
Average Molecular Mass667.790 g/mol
Monoisotopic Mass667.223 g/mol
CAS Registry Number52239-63-1
IUPAC Name2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioic acid)
Traditional Namebis(malic acid); thiethylperazine
SMILESOC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O.CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
InChI IdentifierInChI=1S/C22H29N3S2.2C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)
InChI KeyGTHHLZDYRHLACN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Alkyldiarylamine
  • Diarylthioether
  • Aryl thioether
  • Tertiary aliphatic/aromatic amine
  • Thiophenol ether
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • N-methylpiperazine
  • N-alkylpiperazine
  • Alkylarylthioether
  • Benzenoid
  • Fatty acid
  • Alpha-hydroxy acid
  • Para-thiazine
  • 1,4-diazinane
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Piperazine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Azacycle
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Thioether
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.0049 g/LALOGPS
logP5.12ALOGPS
logP4.66ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.72 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity122.56 m³·mol⁻¹ChemAxon
Polarizability46.82 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-cff1bad22f5402f8ca8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-cff1bad22f5402f8ca8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-cff1bad22f5402f8ca8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009000-d99efe93cb492cb8da5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000009000-d99efe93cb492cb8da5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000009000-d99efe93cb492cb8da5fSpectrum
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 IDDBSALT001328
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 ID11954258
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available