Metitepine (CHEM017872)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:42:31 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017872
Identification
Common NameMetitepine
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,F)thiepin-10-yl)-4-methylpiperazineChEBI
(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,F)thiepinChEBI
(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,F)thiepinChEBI
1-(10,11-Dihydro-8-(methylthio)dibenzo(b,F)thiepin-10-yl)-4-methylpiperazineChEBI
1-Methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,F]thiepin-10-yl]piperazineChEBI
MethiothepineChEBI
MetitepinaChEBI
MetitepineChEBI
MetitepinumChEBI
Maleate, methiothepinHMDB
Methiothepin maleateHMDB
MethiothepinMeSH
Chemical FormulaC20H24N2S2
Average Molecular Mass356.550 g/mol
Monoisotopic Mass356.138 g/mol
CAS Registry Number20229-30-5
IUPAC Name1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine
Traditional Name1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine
SMILESCSC1=CC2=C(SC3=CC=CC=C3CC2N2CCN(C)CC2)C=C1
InChI IdentifierInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChI KeyRLJFTICUTYVZDG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiepins
Sub ClassDibenzothiepins
Direct ParentDibenzothiepins
Alternative Parents
Substituents
  • Dibenzothiepin
  • Diarylthioether
  • Aryl thioether
  • Thiophenol ether
  • Aralkylamine
  • Alkylarylthioether
  • N-alkylpiperazine
  • N-methylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Thioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0022 g/LALOGPS
logP3.85ALOGPS
logP4.68ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)8.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity109.07 m³·mol⁻¹ChemAxon
Polarizability40.72 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9385000000-7972efe684c24d93e4ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-300228debdfb2417fd4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1059000000-d52643ed957be4aefe07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-5394000000-916924fca2e5a3638cddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3009000000-2e7c0558cedd72250054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2039000000-cbca0a10c40404d4b727Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-d93539e95133cfd83a71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0097000000-1d305515de5ed84add69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-10302ccd49cbddfc8742Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-4293000000-3ef58f0b0b2bafede92dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-87af9dc4cf5f115b4ab3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019000000-bf9532f610fec256f8c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5d-0090000000-d91c3e571e5e053f9556Spectrum
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 IDNot Available
HMDB IDHMDB0254534
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMetitepine
Chemspider ID3963
ChEBI ID64203
PubChem Compound ID4106
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18033297
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18996971
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19837141
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19995401
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20171242
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20233210
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20331882
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20547148
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21062995
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21403818
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21514998
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21964383