[(z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea (CED0316335)

Record Information
Version1.0
Creation Date2026-09-01 17:35:04 UTC
Update Date2026-09-01 17:35:04 UTC
SynCED IDCED0316335
Secondary Accession Numbers
  • CHEM362314
Identification
Common Name[(z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
ClassSmall Molecule
Description
[(z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea is a chemical compound with the formula C9H9N3O2S. It has an average molecular weight of 223.25 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9N3O2S
Average Molecular MassNot Available
Monoisotopic Mass223.042 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1OC2=C(O1)C=C(C=C2)C=NNC(=S)N
InChI IdentifierInChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4-
InChI KeyXPZMHSMUMPMPMD-WCIBSUBMSA-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
228.0 Log mg/kg [130:410]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
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)
Prediction Confidence Score
0.52
Applicability Domain
0.538
Statistical Significance
3.00e-05
Supporting Reference Compounds
39
E-value
0.233548
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.49
Applicability Domain
0.538
Statistical Significance
0.0019
Supporting Reference Compounds
315
E-value
14.7135
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.485
Applicability Domain
0.538
Statistical Significance
9.40e-04
Supporting Reference Compounds
241
E-value
7.31783
Sterol carrier protein 2 structureClick to view 3D structureSterol carrier protein 2Q86PR3Aedes aegyptiPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.538
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Urease structureClick to view 3D structureUreaseP07374Canavalia ensiformisPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.538
Statistical Significance
2.00e-05
Supporting Reference Compounds
10
E-value
0.155698
Dual specificity tyrosine-phosphorylation-regulated kinase 2 structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 2Q92630HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.352
Statistical Significance
0.0085
Supporting Reference Compounds
196
E-value
66.3275
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.352
Statistical Significance
0.0579
Supporting Reference Compounds
967
E-value
450.513
Click to view 3D structureDual specificity protein kinase CLK1P22518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.352
Statistical Significance
0.0011
Supporting Reference Compounds
56
E-value
8.64126
Click to view 3D structureDual specificity protein kinase CLK3O35492Mus musculusPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.352
Statistical Significance
5.00e-04
Supporting Reference Compounds
23
E-value
3.89246
Dual specificity tyrosine-phosphorylation-regulated kinase 1B structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1BQ9Y463HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.352
Statistical Significance
0.0266
Supporting Reference Compounds
377
E-value
206.845
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.352
Statistical Significance
0.0565
Supporting Reference Compounds
906
E-value
439.848
Click to view 3D structureDual specificity protein kinase CLK4O35493Mus musculusPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.352
Statistical Significance
6.40e-04
Supporting Reference Compounds
33
E-value
4.98235
Click to view 3D structureDual specificity protein kinase CLK2O35491Mus musculusPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.352
Statistical Significance
6.10e-04
Supporting Reference Compounds
30
E-value
4.7488
Dual specificity protein kinase CLK1 structureClick to view 3D structureDual specificity protein kinase CLK1P49759HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.352
Statistical Significance
0.0215
Supporting Reference Compounds
268
E-value
167.22
Click to view 3D structureCasein kinase II subunit alphaQ60737Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structure1-phosphatidylinositol 3-phosphate 5-kinaseQ9Z1T6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureCasein kinase II subunit betaP67871Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureGlycogen synthase kinase-3 alphaQ2NL51Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureSTE20-like serine/threonine-protein kinaseO54988Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureCasein kinase II subunit alpha'O54833Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.322
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.352
Statistical Significance
0.0542
Supporting Reference Compounds
727
E-value
422.021
Dual specificity tyrosine-phosphorylation-regulated kinase 3 structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 3O43781HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.352
Statistical Significance
0.0305
Supporting Reference Compounds
412
E-value
237.44
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.319
Statistical Significance
0.0155
Supporting Reference Compounds
203
E-value
120.666
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.319
Statistical Significance
0.0247
Supporting Reference Compounds
297
E-value
192.521
Click to view 3D structureProteasome subunit betaO96673Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available