Irgarol-descyclopropyl (CHEM021439)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 03:31:21 UTC
Update Date2026-03-25 19:43:24 UTC
Accession NumberCHEM021439
Identification
Common NameIrgarol-descyclopropyl
ClassSmall Molecule
DescriptionA diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom.
Contaminant Sources
  • STOFF IDENT Compounds
  • Suspected Compounds - Waste Water
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methylthio-4-tert-butylamino-6-amino-S-triazineChEBI
DeethylterbutryneChEBI
M1ChEBI
Chemical FormulaC8H15N5S
Average Molecular Mass213.300 g/mol
Monoisotopic Mass213.105 g/mol
CAS Registry Number30125-65-6
IUPAC NameN-tert-butyl-4-imino-6-(methylsulfanyl)-1,4-dihydro-1,3,5-triazin-2-amine
Traditional NameN-tert-butyl-4-imino-6-(methylsulfanyl)-1H-1,3,5-triazin-2-amine
SMILESCSC1=NC(=N)N=C(NC(C)(C)C)N1
InChI IdentifierInChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
InChI KeyMWWBDLRPMWTLRX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • 2,4-diamine-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.44 g/LALOGPS
logP1.02ALOGPS
logP1.44ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)6.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.26 m³·mol⁻¹ChemAxon
Polarizability22.62 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, Positivesplash10-03di-1590000000-c94ae3154953c968ee2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-1a9902eec482aa9428edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-968b706fdba030faa3bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0490000000-effe02b0a2b31e5b4bb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9110000000-e54a187e4eb78cd36838Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9500000000-a14af9f4cab451f2a544Spectrum
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 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 LinkNot Available
Chemspider IDNot Available
ChEBI ID51079
PubChem Compound ID13019211
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=14987947
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18977497