Sulfathiourea (CED0040724)

Record Information
Version1.0
Creation Date2016-05-22 06:01:04 UTC
Update Date2026-08-24 09:47:54 UTC
Accession NumberCHEM019317
Identification
Common NameSulfathiourea
ClassSmall Molecule
Description
Sulfathiourea is an organic compound with the formula C7H9N3O2S2 and an average molecular weight of 231.29 g/mol. Sulfathiourea belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This compound has been identified in one recorded source, specifically healthcare, pharmaceuticals, and veterinary products used as antibiotics. Recorded routes of exposure for this substance include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Sulfanilyl-2-thioureaChEBI
2-SulfanilamidothiokarbamidChEBI
4-Amino-N-(aminothioxomethyl)benzenesulfonamideChEBI
BadionalChEBI
FontamideChEBI
p-AminobenzenesulfonylthioureaChEBI
p-AminophenylsulfonylthioureaChEBI
R.P. 2255ChEBI
RP 2255ChEBI
RP-2255ChEBI
SulfathiocarbamideChEBI
SulfathioureeChEBI
SulfatioureaChEBI
SulphathioureaChEBI
1-Sulphanilyl-2-thioureaGenerator
2-SulphanilamidothiokarbamidGenerator
4-Amino-N-(aminothioxomethyl)benzenesulphonamideGenerator
p-AminobenzenesulphonylthioureaGenerator
p-AminophenylsulphonylthioureaGenerator
SulphathiocarbamideGenerator
SulphathioureeGenerator
SulphatioureaGenerator
Chemical FormulaC7H9N3O2S2
Average Molecular Mass231.290 g/mol
Monoisotopic Mass231.014 g/mol
CAS Registry Number515-49-1
IUPAC NameN-(4-aminobenzenesulfonyl)carbamimidothioic acid
Traditional Namesulfathiourea
SMILESNC1=CC=C(C=C1)S(=O)(=O)NC(S)=N
InChI IdentifierInChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)
InChI KeyUEMLYRZWLVXWRU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP0.95ALOGPS
logP0.74ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)2.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area96.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.22 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-0980000000-8a7054a381da40320430Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9840000000-16d9c7a6657ad8fd2038Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05r3-9200000000-fb9bbaf373387ae74b51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2790000000-3199daba725dac8d2073Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05ai-9670000000-28cbda63c3022fe9fb05Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9100000000-89eba537e2bb347e3e75Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1731.0Log mg/kg[970:3100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
632ApparelTextiles, leather & furnishingsNot Available
678Nitrogenous FertilisersAgriculture & land managementNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)12.7673
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)38.8468
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)50.7577
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)45.3861
Click to view 3D structureAGAP002992-PAQ5TU56Anopheles gambiaePredicted (SEA)1.71268
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)5.68299
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)4.67095
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)16.5819
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)54.8059
Beta-carbonic anhydrase 1 structureClick to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)14.9471
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)8.17417
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)9.18621
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)9.57545
Carbonic anhydrase, alpha family structureClick to view 3D structureCarbonic anhydrase, alpha familyQ31FD6Thiomicrospira crunogenaPredicted (SEA)8.17417
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)26.858
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)13.3901
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)8.09632
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)9.88685
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)11.5995
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)8.09632
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)16.8933
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)36.1999
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)59.1654
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)16.0369
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)51.0691
Concentrations
Not Available
External Links
DrugBank IDDB13699
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfathiourea
Chemspider IDNot Available
ChEBI ID131723
PubChem Compound ID5341
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=13137202
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15198720
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1911981
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21024878
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24544024
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=7486915