<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:58:36 UTC</creation_date>
  <update_date>2026-08-25 12:29:25 UTC</update_date>
  <accession/>
  <common_name>3,5-Dimethylthio-2,6-diaminotoluene</common_name>
  <class>SmallMolecule</class>
  <description>3,5-Dimethylthio-2,6-diaminotoluene (C9H14N2S2) is an organic compound with an average molecular weight of 214.35 g/mol. 3,5-Dimethylthio-2,6-diaminotoluene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as a benzenoid. This substance has been identified in or released from two recorded sources: electrical and electronic equipment, specifically magnets and thin magnetic films.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H14N2S2</chemical_formula>
  <average_molecular_weight>214.35</average_molecular_weight>
  <monisotopic_moleculate_weight>214.059840807</monisotopic_moleculate_weight>
  <iupac_name>2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine</iupac_name>
  <traditional_iupac>2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine</traditional_iupac>
  <cas_registry_number>104983-85-9</cas_registry_number>
  <smiles>CSC1=CC(SC)=C(N)C(C)=C1N</smiles>
  <inchi>InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3</inchi>
  <inchikey>TXDBDYPHJXUHEO-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Toluenes</sub_class>
    <direct_parent>Diaminotoluenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkylarylthioethers</alternative_parent>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
      <alternative_parent>Thiophenol ethers</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkylarylthioether</substituent>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl thioether</substituent>
      <substituent>Diaminotoluene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Sulfenyl compound</substituent>
      <substituent>Thioether</substituent>
      <substituent>Thiophenol ether</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.50</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.11e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>4.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>214.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>214.059840807</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CSC1=CC(SC)=C(N)C(C)=C1N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H14N2S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>TXDBDYPHJXUHEO-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>66.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <pubchem_compound_id>86262</pubchem_compound_id>
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</compound>
