Tiazuril (CHEM026676)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:10:00 UTC
Update Date2016-11-09 01:18:19 UTC
Accession NumberCHEM026676
Identification
Common NameTiazuril
ClassSmall Molecule
DescriptionCoccidiostat for poultr
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CP-25673TiazurilHMDB
2-[4-[(4-Chlorophenyl)thio]-3,5-dimethylphenyl]-1,2,4-triazine-3,5(2H,4H)-dione, 9ciHMDB
CP 25673HMDB
TiazurilumHMDB
Chemical FormulaC17H14ClN3O2S
Average Molecular Mass359.830 g/mol
Monoisotopic Mass359.050 g/mol
CAS Registry Number35319-70-1
IUPAC Name2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
Traditional Name2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-4H-1,2,4-triazine-3,5-dione
SMILESCC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O
InChI IdentifierInChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)
InChI KeyYLEMUUWGEWKCGK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentDiarylthioethers
Alternative Parents
Substituents
  • Diarylthioether
  • M-xylene
  • Xylene
  • Thiophenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Triazine
  • 1,2,4-triazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00084 g/LALOGPS
logP3.98ALOGPS
logP4.87ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)7.33ChemAxon
pKa (Strongest Basic)-9.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.27 m³·mol⁻¹ChemAxon
Polarizability36.37 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-1195000000-2a91399dd70d9d752a1bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-4019000000-3646bff19b23efda4bb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3139000000-2084829f0219d483cc8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fka-9320000000-849b95a9bc87773aa022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9001000000-d22379cf75273c32b3dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4109000000-d330ed75a730e82cddd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-dd916bf8589f470fd0ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-f90681fac0224d24e8a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0079000000-a2c72baf80a40a56617aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1491000000-55f30a2e50bc2210ff5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-0803d5bda4d59622e97aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-3009000000-64f4d0c0239d7c7faaa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-5a5a4b681b372218761dSpectrum
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 IDNot Available
HMDB IDHMDB0031833
FooDB IDFDB008512
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID64513
ChEBI IDNot Available
PubChem Compound ID71423
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.