<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:58:06 UTC</creation_date>
  <update_date>2026-08-24 12:18:52 UTC</update_date>
  <accession/>
  <common_name>Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide</common_name>
  <class>SmallMolecule</class>
  <description>Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide is an organic compound with the formula C8H11N3O3S and an average molecular weight of 229.25 g/mol. Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds.

Industrially, the compound is utilized as a foamant. It is used in various plastics, including polypropylene, polystyrene, polyamide, acrylonitrile butadiene styrene, polyvinyl chloride, low-density polyethylene, and high-density polyethylene. Additionally, it is present in high impact polystyrene.

The compound has been identified in eight recorded sources. Within the building and construction sector, it is found in tents or canopies, ceilings, fencing, and stairs and ramps. In the context of electrical and electronic equipment, it is released from or found in magnets, communication cables or conductors, coils, and antennas.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C8H11N3O3S</chemical_formula>
  <average_molecular_weight>229.25</average_molecular_weight>
  <monisotopic_moleculate_weight>229.0521124</monisotopic_moleculate_weight>
  <iupac_name>N-(4-methylbenzenesulfonamido)carbamimidic acid</iupac_name>
  <traditional_iupac>N-(4-methylbenzenesulfonamido)carbamimidic acid</traditional_iupac>
  <cas_registry_number>10396-10-8</cas_registry_number>
  <smiles>CC1=CC=C(C=C1)S(=O)(=O)NNC(O)=N</smiles>
  <inchi>InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)</inchi>
  <inchikey>VRFNYSYURHAPFL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzenesulfonamides</sub_class>
    <direct_parent>Benzenesulfonamides</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzenesulfonyl compounds</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrazinosulfonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic carbonic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Semicarbazides</alternative_parent>
      <alternative_parent>Sulfonohydrazides</alternative_parent>
      <alternative_parent>Tosyl compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenesulfonamide</substituent>
      <substituent>Benzenesulfonyl group</substituent>
      <substituent>Carbonic acid derivative</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrazinosulfonyl compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Semicarbazide</substituent>
      <substituent>Sulfonohydrazide</substituent>
      <substituent>Sulfonyl</substituent>
      <substituent>Toluene</substituent>
      <substituent>Tosyl compound</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>0.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.27</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.75</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.05e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-3.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>15.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N-(4-methylbenzenesulfonamido)carbamimidic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>229.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>229.0521124</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC=C(C=C1)S(=O)(=O)NNC(O)=N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H11N3O3S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VRFNYSYURHAPFL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>102.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>76.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>21.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</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>
  <route_of_exposure/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>82602</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>74543</chemspider_id>
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</compound>
