Showing metabocard for 2,3-Dimethyl-5-methylamino-1,3,4-thiadiazole (LMDB01064)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:42:36 UTC
Update Date2016-08-06 20:10:24 UTC
LmdbLMDB01064
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dimethyl-5-methylamino-1,3,4-thiadiazole
DescriptionAC1LBT4S belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl). AC1LBT4S is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC5H10N3S
Average Molecular Weight144.22
Monoisotopic Molecular Weight144.058994928
IUPAC Name2,3-dimethyl-5-(methylimino)-4,5-dihydro-1,3,4-thiadiazol-3-ium
Traditional Name2,3-dimethyl-5-(methylimino)-4H-1,3,4-thiadiazol-3-ium
CAS Registry NumberNot Available
SMILES
CN=C1N[N+](C)=C(C)S1
InChI Identifier
InChI=1S/C5H10N3S/c1-4-8(3)7-5(6-2)9-4/h1-3H3,(H,6,7)/q+1
InChI KeyMLNVPMGBXVXELR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentSecondary alkylarylamines
Alternative Parents
Substituents
  • 2-amino-5-substituted-1,3,4-thiadiazole
  • Secondary aliphatic/aromatic amine
  • 2-amino-1,3,4-thiadiazole
  • Heteroaromatic compound
  • Thiadiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-2.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.4ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area27.4 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.94 m³·mol⁻¹ChemAxon
Polarizability15.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c535bfe919048ad821e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ktf-4900000000-7deb016a47bc6f78d78fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-5a21a7d3f25708bd0ae4Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Feces
  • Plasma
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
DrugBank IDNot Available
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 ID588545
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available