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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-21 13:57:29 UTC
Update Date2021-09-14 15:25:44 UTC
HMDB IDHMDB0061719
Secondary Accession Numbers
  • HMDB61719
Metabolite Identification
Common NameDimethylthiambutene
DescriptionDimethylthiambutene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Dimethylthiambutene is a very strong basic compound (based on its pKa). In humans, dimethylthiambutene is involved in the metabolic disorder called the dimethylthiambutene action pathway.
Structure
Data?1563866223
Synonyms
ValueSource
3-Dimethylamino-1,1-bis(2-thienyl)-1-buteneChEBI
3-Dimethylamino-1,1-di-(2'-thienyl)-1-buteneChEBI
DimethylthiambutenumChEBI
DimetiltiambutenoChEBI
N,N,1-Trimethyl-3,3-di(2-thienyl)-2-propenylamineChEBI
N,N,1-Trimethyl-3,3-di-2-thienylallylamineChEBI
N,N-Dimethyl-4,4-di(2-thienyl)-3-buten-2-amineChEBI
Chemical FormulaC14H17NS2
Average Molecular Weight263.421
Monoisotopic Molecular Weight263.080240929
IUPAC Name[4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine
Traditional Namedimethylthiambutene
CAS Registry NumberNot Available
SMILES
CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C
InChI Identifier
InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
InChI KeyCANBGVXYBPOLRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP4.06ALOGPS
logP4.2ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.67 m³·mol⁻¹ChemAxon
Polarizability29.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.84931661259
DarkChem[M-H]-155.79231661259
DeepCCS[M+H]+158.28230932474
DeepCCS[M-H]-155.92430932474
DeepCCS[M-2H]-188.85730932474
DeepCCS[M+Na]+164.37530932474
AllCCS[M+H]+157.232859911
AllCCS[M+H-H2O]+153.432859911
AllCCS[M+NH4]+160.732859911
AllCCS[M+Na]+161.732859911
AllCCS[M-H]-163.132859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-163.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylthiambuteneCC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C2658.5Standard polar33892256
DimethylthiambuteneCC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C1902.7Standard non polar33892256
DimethylthiambuteneCC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C2101.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylthiambutene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0097-9350000000-fc35df79e2790a7e231c2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylthiambutene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Positive-QTOFsplash10-03di-0090000000-eb3699f80a2cc7e020f62017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Positive-QTOFsplash10-02mi-5190000000-6f656e59823f5282b85f2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Positive-QTOFsplash10-00e9-5930000000-7eb41adf411706603dc92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Negative-QTOFsplash10-03di-1090000000-21f8a7acdb410b40d26d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Negative-QTOFsplash10-03di-2090000000-7cbf06b905ce5d2c4b392017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Negative-QTOFsplash10-0a4i-9110000000-f994489a4b0e93049dce2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Negative-QTOFsplash10-03di-0090000000-ffd3d21ee5fdcdcdcf3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Negative-QTOFsplash10-03fr-1590000000-f66cb82b7de0a1b6236c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Negative-QTOFsplash10-053u-5900000000-4baede1f20694ecc671b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Positive-QTOFsplash10-03di-0090000000-eeb6392a367a558d5b852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Positive-QTOFsplash10-03xu-0390000000-2e4f2cdbdddb1b7020a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Positive-QTOFsplash10-06tf-1930000000-8901e6e2748e78ede9672021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01444
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethylthiambutene
METLIN IDNot Available
PubChem Compound10668
PDB IDNot Available
ChEBI ID59781
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available