46955 <common-name>Cimetidine sulfoxide/hydroxy</common-name> <description>Cimetidine sulfoxide/hydroxy belongs to the imidazoles, a subclass of azoles within the organic compounds. It is classified as an organoheterocyclic compound with the formula C10H16N6OS and an average molecular weight of 268.34 g/mol.</description> <cas>54237-72-8</cas> <pubchem-id>62949</pubchem-id> <chemical-formula>C10H16N6OS</chemical-formula> <weight>268.34</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">2016-06-03T13:45:30Z</created-at> <updated-at type="dateTime">2026-08-18T01:59:45Z</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>CN=C(NCCS(=O)CC1=C(C)N=CN1)NC#N</moldb-smiles> <moldb-formula>C10H16N6OS</moldb-formula> <moldb-inchi>InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)</moldb-inchi> <moldb-inchikey>HOJLJLYVNQFCRE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">268.34</moldb-average-mass> <moldb-mono-mass type="decimal">268.110630333</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>56665</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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM045850</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>NIVA/Waters</stoff-ident-origin> <stoff-ident-id>SI00009136</stoff-ident-id> <susdat-id>NS00004524</susdat-id> <iupac>1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine</iupac> <moldb-polar-surface-area>105.95999999999998</moldb-polar-surface-area> <moldb-refractivity>71.80669999999999</moldb-refractivity> <moldb-polarizability>26.98312421574092</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>13.220640698799908</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.560625927658181</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-0.33</moldb-alogps-logp> <moldb-alogps-logs>-2.28</moldb-alogps-logs> <moldb-alogps-solubility>1.40e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Azoles</klass> <subklass>Imidazoles</subklass> <paper-count type="integer">3</paper-count> <sync-id>CED0047740</sync-id> <structure-inchikey>HOJLJLYVNQFCRE-UHFFFAOYSA-N</structure-inchikey> 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<structure-indexed-at type="dateTime">2026-09-19T04:13:52Z</structure-indexed-at> </compound>