3-(methylamino)-1h-quinoxaline-2-thione (CED0316346)

Record Information
Version1.0
Creation Date2026-09-01 17:36:06 UTC
Update Date2026-09-01 17:36:06 UTC
SynCED IDCED0316346
Secondary Accession Numbers
  • CHEM362326
Identification
Common Name3-(methylamino)-1h-quinoxaline-2-thione
ClassSmall Molecule
Description
3-(methylamino)-1h-quinoxaline-2-thione is a chemical compound with the formula C9H9N3S. It has an average molecular weight of 191.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9N3S
Average Molecular MassNot Available
Monoisotopic Mass191.052 g/mol
CAS Registry Number54253-31-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCNC1=NC2=CC=CC=C2NC1=S
InChI IdentifierInChI=1S/C9H9N3S/c1-10-8-9(13)12-7-5-3-2-4-6(7)11-8/h2-5H,1H3,(H,10,11)(H,12,13)
InChI KeyYAWXXIUFHZKRIW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
666.0 Log mg/kg [370:1200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.39
Statistical Significance
0.0019
Supporting Reference Compounds
114
E-value
14.5578
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.405
Statistical Significance
0.0032
Supporting Reference Compounds
128
E-value
25.0674
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.375
Statistical Significance
0.1272
Supporting Reference Compounds
1538
E-value
990.398
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.349
Statistical Significance
0.072
Supporting Reference Compounds
793
E-value
560.203
Methionine aminopeptidase structureClick to view 3D structureMethionine aminopeptidaseP0AE18Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.366
Statistical Significance
5.90e-04
Supporting Reference Compounds
13
E-value
4.5931
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.32
Statistical Significance
0.118
Supporting Reference Compounds
1017
E-value
918.932
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.32
Statistical Significance
0.091
Supporting Reference Compounds
715
E-value
708.584
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.32
Statistical Significance
0.1259
Supporting Reference Compounds
1029
E-value
979.966
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.32
Statistical Significance
0.1266
Supporting Reference Compounds
1010
E-value
985.338
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.319
Statistical Significance
0.1877
Supporting Reference Compounds
1660
E-value
1461.31
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.32
Statistical Significance
0.1205
Supporting Reference Compounds
807
E-value
938.083
Short transient receptor potential channel 5 structureClick to view 3D structureShort transient receptor potential channel 5Q9QX29Mus musculusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.405
Statistical Significance
1.40e-04
Supporting Reference Compounds
6
E-value
1.08989
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.347
Statistical Significance
0.0047
Supporting Reference Compounds
90
E-value
36.8227
3-phosphoinositide-dependent protein kinase 1 structureClick to view 3D structure3-phosphoinositide-dependent protein kinase 1O15530HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.32
Statistical Significance
0.1007
Supporting Reference Compounds
591
E-value
783.942
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.32
Statistical Significance
0.102
Supporting Reference Compounds
550
E-value
794.451
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.349
Statistical Significance
0.1011
Supporting Reference Compounds
553
E-value
786.822
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.32
Statistical Significance
0.1518
Supporting Reference Compounds
967
E-value
1182.14
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.34
Statistical Significance
0.0984
Supporting Reference Compounds
823
E-value
766.27
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.319
Statistical Significance
0.1368
Supporting Reference Compounds
711
E-value
1065.21
Click to view 3D structureSerine/threonine-protein kinase BRSK1Q8TDC3HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.32
Statistical Significance
0.1048
Supporting Reference Compounds
477
E-value
815.86
Voltage-dependent T-type calcium channel subunit alpha-1H structureClick to view 3D structureVoltage-dependent T-type calcium channel subunit alpha-1HO95180HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.319
Statistical Significance
0.0111
Supporting Reference Compounds
90
E-value
86.1791
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.321
Statistical Significance
0.0022
Supporting Reference Compounds
42
E-value
17.4382
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.302
Statistical Significance
0.1792
Supporting Reference Compounds
996
E-value
1394.9
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.372
Statistical Significance
0.0388
Supporting Reference Compounds
303
E-value
302.211
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.32
Statistical Significance
0.2152
Supporting Reference Compounds
1157
E-value
1675.16
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available