<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5015</id>
  <title>T3D4957</title>
  <common-name>(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine</common-name>
  <description>Aromatic 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. (T10)</description>
  <cas>102787-23-5</cas>
  <pubchem-id>20234085</pubchem-id>
  <chemical-formula>C17H29N5O3S</chemical-formula>
  <weight>383.5</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity> Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)</mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Nitromethylenes are used as pesticides. (T10)</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Nitromethylenes are neurotoxic. (T10)</health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-10-01T17:42:18Z</created-at>
  <updated-at type="dateTime">2026-08-29T04:18:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id>(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine</stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[H]\C(=C(\NCCSCC1=CC=C(CN(C)C)O1)N1CCN(C)CC1)N(=O)=O</moldb-smiles>
  <moldb-formula>C17H29N5O3S</moldb-formula>
  <moldb-inchi>InChI=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+</moldb-inchi>
  <moldb-inchikey>LBKISORLSHHLLV-GHRIWEEISA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">383.509</moldb-average-mass>
  <moldb-mono-mass type="decimal">383.199110509</moldb-mono-mass>
  <origin></origin>
  <state>Solid</state>
  <logp></logp>
  <hmdb-id></hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id></chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003913</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00122582</susdat-id>
  <iupac>(E)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine</iupac>
  <moldb-polar-surface-area>80.71</moldb-polar-surface-area>
  <moldb-refractivity>116.49779999999998</moldb-refractivity>
  <moldb-polarizability>42.576853389697845</moldb-polarizability>
  <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>8.300958460837503</moldb-pka-strongest-basic>
  <moldb-physiological-charge>2</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>0.48</moldb-alogps-logp>
  <moldb-alogps-logs>-3.30</moldb-alogps-logs>
  <moldb-alogps-solubility>1.94e-01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic nitrogen compounds</superklass>
  <klass>Organonitrogen compounds</klass>
  <subklass>Amines</subklass>
</compound>
