Sulfathiourea (CHEM019317)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:01:04 UTC
Update Date2016-11-09 01:15:58 UTC
Accession NumberCHEM019317
Identification
Common NameSulfathiourea
ClassSmall Molecule
DescriptionA substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-0980000000-8a7054a381da40320430Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9840000000-16d9c7a6657ad8fd2038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05r3-9200000000-fb9bbaf373387ae74b51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2790000000-3199daba725dac8d2073Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ai-9670000000-28cbda63c3022fe9fb05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-89eba537e2bb347e3e75Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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