<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">330810</id>
  <title nil="true"/>
  <common-name>9-(2-chlorophenyl)-3-methyl-n-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide</common-name>
  <description>9-(2-chlorophenyl)-3-methyl-n-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide is a chemical compound with the formula C22H21ClN6S2. It has an average molecular weight of 469.00 g/mol.</description>
  <cas>132418-57-6</cas>
  <pubchem-id>3076794</pubchem-id>
  <chemical-formula>C22H21ClN6S2</chemical-formula>
  <weight>469</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-08-30T11:29:22Z</created-at>
  <updated-at type="dateTime">2026-08-30T11:29:22Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NCC=C)C(=NC2)C5=CC=CC=C5Cl</moldb-smiles>
  <moldb-formula>C22H21ClN6S2</moldb-formula>
  <moldb-inchi>InChI=1S/C22H21ClN6S2/c1-3-9-24-22(30)28-10-8-15-17(12-28)31-21-19(15)20(14-6-4-5-7-16(14)23)25-11-18-27-26-13(2)29(18)21/h3-7H,1,8-12H2,2H3,(H,24,30)</moldb-inchi>
  <moldb-inchikey>DDVKLDJIMVATLW-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">468.0957647</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>3.7</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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 nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM326703</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>9-(2-chlorophenyl)-3-methyl-n-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Thienodiazepines</klass>
  <subklass nil="true"/>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0281354</sync-id>
  <structure-inchikey>DDVKLDJIMVATLW-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000000009000400200000100000020800000040000000000000000000000000000000000000080420120000000000400000000400400000000000000000000004000000000000000800000000000100002000000080000000004000000000110010000000000010040000000040201080000000202800000000000000000c00004008000000000000000800800000001000000000000000000000000000000000000000802400800400000000000000000100080000000000000800000000000000000000000000408001000100000008020022012000000000000000000000100000000c0000000000000000021000000000040004008000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAfAAAAIwAAAIABBgBgAAAAAQMGQCgAAAAD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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:33:17Z</structure-indexed-at>
</compound>
