(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine (T3D4957)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationXML
Record Information
Version2.0
Creation Date2014-10-01 17:42:18 UTC
Update Date2014-12-24 20:27:00 UTC
Accession NumberT3D4957
Identification
Common Name(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine
ClassSmall Molecule
DescriptionAromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (1)
Compound Type
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H29N5O3S
Average Molecular Mass383.509 g/mol
Monoisotopic Mass383.199 g/mol
CAS Registry Number102787-23-5
IUPAC Name{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine
Traditional Name{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine
SMILES[H]\C(=C(\NCCSCC1=CC=C(CN(C)C)O1)N1CCN(C)CC1)N(=O)=O
InChI IdentifierInChI=1S/C17H29N5O3S/c1-19(2)12-15-4-5-16(25-15)14-26-11-6-18-17(13-22(23)24)21-9-7-20(3)8-10-21/h4-5,13,18H,6-12,14H2,1-3H3/b17-13+
InChI KeyInChIKey=LBKISORLSHHLLV-GHRIWEEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • N-alkylpiperazine
  • N-methylpiperazine
  • Piperazine
  • 1,4-diazinane
  • Heteroaromatic compound
  • Furan
  • Organic nitro compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • C-nitro compound
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Organic oxoazanium
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP0.48ALOGPS
logP1.21ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)8.3ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.71 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity116.5 m³·mol⁻¹ChemAxon
Polarizability42.58 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-7adc6b4dfbbd00eddaa02016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-1219000000-a1ecb682d1b1c694ab6f2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0759-9440000000-e3bd7e171d79d54cf7172016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2009000000-1d6250de2d501d467b4f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-6019000000-e468aa4b9a599a116e9d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-9110000000-09116185d15cfa4ffb692016-08-03View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of Toxicity Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (1)
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNitromethylenes are used as pesticides. (1)
Minimum Risk LevelNot Available
Health EffectsNitromethylenes are neurotoxic. (1)
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID20234085
ChEMBL IDNot Available
ChemSpider IDNot Available
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch ID(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
  1. Casarett LJ, Klaassen CD, and Watkins JB (2003). Casarett and Doull's essentials of toxicology. New York: McGraw-Hill/Medical Pub. Div.
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available