326754 <common-name>7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid</common-name> <description>7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid has the chemical formula C21H22N2O7S3. With an average molecular weight of 510.60 g/mol, 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>3032942</pubchem-id> <chemical-formula>C21H22N2O7S3</chemical-formula> <weight>510.6</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">2026-08-30T05:16:56Z</created-at> <updated-at type="dateTime">2026-08-30T05:16:56Z</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>CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O</moldb-smiles> <moldb-formula>C21H22N2O7S3</moldb-formula> <moldb-inchi>InChI=1S/C21H22N2O7S3/c1-2-3-10-30-17-8-6-15(7-9-17)22-21(31)23-16-5-4-14-11-18(32(24,25)26)13-20(19(14)12-16)33(27,28)29/h4-9,11-13H,2-3,10H2,1H3,(H2,22,23,31)(H,24,25,26)(H,27,28,29)</moldb-inchi> <moldb-inchikey>RRCSIOBMAHVUJG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">510.0589146</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</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>CHEM322647</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>7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonic acid</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>Benzenoids</superklass> <klass>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0277371</sync-id> <structure-inchikey>RRCSIOBMAHVUJG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800042020000000000000000008180100000000000000000200002000005200000020000000000800000000000000000000000000000000000000000000000018000000020000020000000000100000200000000008000000020010000000810000000100000000000200000000000000000000000000020000040000400000000000000000080000000000000000000000000000000000400000000000000040000080000000000000800080000088000000000000000000000000000000000000000000000000000000000000000000200000000000000008000000001000040000000010000000000008000000000002000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ����������������!���#���€���`�������`�������`�������`�������(������@(������@h�������@h�������@(������@h�������@h��������h��������(�������(�������h�������@(������@h�������@(������@(������@h�������@(������@h�������@(������@h�������@h�������� ������(�������(�������`������� ������(�������(�������`�������������������� ��h���h���h�� h� h��� �� � (��� �� ��h���h���h���h���h���h���h���h���h��������������������������� � �h���h���h�B������ ���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:30:18Z</structure-indexed-at> </compound>