<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">335752</id>
  <title nil="true"/>
  <common-name>N-tert-butyl-9-(2-chlorophenyl)-3-methyl-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>N-tert-butyl-9-(2-chlorophenyl)-3-methyl-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 C23H25ClN6S2. It has an average molecular weight of 485.10 g/mol.</description>
  <cas>132418-33-8</cas>
  <pubchem-id>3076772</pubchem-id>
  <chemical-formula>C23H25ClN6S2</chemical-formula>
  <weight>485.1</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">2026-08-30T17:59:29Z</created-at>
  <updated-at type="dateTime">2026-08-30T17:59:29Z</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)NC(C)(C)C)C(=NC2)C5=CC=CC=C5Cl</moldb-smiles>
  <moldb-formula>C23H25ClN6S2</moldb-formula>
  <moldb-inchi>InChI=1S/C23H25ClN6S2/c1-13-27-28-18-11-25-20(14-7-5-6-8-16(14)24)19-15-9-10-29(22(31)26-23(2,3)4)12-17(15)32-21(19)30(13)18/h5-8H,9-12H2,1-4H3,(H,26,31)</moldb-inchi>
  <moldb-inchikey>RKHBZDOTXWIJPX-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">484.1270649</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
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  <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>CHEM331645</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>N-tert-butyl-9-(2-chlorophenyl)-3-methyl-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>CED0286219</sync-id>
  <structure-inchikey>RKHBZDOTXWIJPX-UHFFFAOYSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T05:37:24Z</structure-indexed-at>
</compound>
