Thiohexam

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Thiohexam
DrugBank Accession Number
DB14200
Background

Thiohexam is a rubber cure accelerator. It is also a known allergen and dermatological sensitizer.

Sensitivity to Thiohexam may be identified with a clinical patch test.

Type
Small Molecule
Groups
Approved, Experimental
Structure
Weight
Average: 264.41
Monoisotopic: 264.075490871
Chemical Formula
C13H16N2S2
Synonyms
  • 2-(Cyclohexylaminothio)benzothiazole
  • 2-Benzenethiazolesulfenamide, N-cyclohexyl-
  • Benzothiazyl-2-cyclohexylsulfenamide
  • Cyclohexyl benzothiazolesulfenamide
  • N-cyclohexyl-2-Benzothiazosulfenamide
  • N-Cyclohexylbenzothiazol-2-sulfenamid

Pharmacology

Indication

Thiohexam is approved for use within allergenic epicutaneous patch tests which are indicated for use as an aid in the diagnosis of allergic contact dermatitis (ACD) in persons 6 years of age and older.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
T.R.U.E. Test Thin-Layer Rapid Use Patch TestThiohexam (20 ug/48h) + 2,2'-Dibenzothiazyl disulfide (20 ug/48h) + 2-mercaptobenzothiazole (61 ug/48h) + 4-(Isopropylamino)diphenylamine (10 ug/48h) + Bacitracin (486 ug/48h) + Balsam of Peru (648 ug/48h) + Benzocaine (378 ug/48h) + Benzylparaben (162 ug/48h) + Bisphenol A diglycidyl ether (32 ug/48h) + Bromothalonil (4 ug/48h) + Bronopol (203 ug/48h) + Budesonide (0.8 ug/48h) + Butylparaben (162 ug/48h) + Chlorquinaldol (77 ug/48h) + Cinchocaine hydrochloride (66 ug/48h) + Cinnamaldehyde (41 ug/48h) + Cinnamyl alcohol (63 ug/48h) + Clioquinol (77 ug/48h) + Cobalt chloride hexahydrate (4 ug/48h) + Diazolidinylurea (446 ug/48h) + Potassium dichromate (15.7 ug/48h) + Dipentamethylenethiuram disulfide (5.5 ug/48h) + Diphenylguanidine (68 ug/48h) + Disperse Blue 106 (41 ug/48h) + Disulfiram (5.5 ug/48h) + Ditiocarb zinc (68 ug/48h) + Ethyl hydroxybenzoate (162 ug/48h) + Ethylenediamine (18 ug/48h) + Eugenol (41 ug/48h) + Evernia prunastri (81 ug/48h) + Formaldehyde (146 ug/48h) + Geraniol (81 ug/48h) + Hydrocortisone butyrate (16 ug/48h) + Hydroxycitronellal (63 ug/48h) + Imidurea (486 ug/48h) + Isoeugenol (17 ug/48h) + Lanolin alcohols (810 ug/48h) + Methylchloroisothiazolinone (3 ug/48h) + Methylparaben (162 ug/48h) + Morpholinylmercaptobenzothiazole (20 ug/48h) + N,N'-diphenyl-1,4-phenylenediamine (25 ug/48h) + N-Cyclohexyl-N'-phenyl-1,4-phenylenediamine (25 ug/48h) + Neomycin sulfate (486 ug/48h) + Nickel sulfate hexahydrate (36 ug/48h) + Parthenolide (2 ug/48h) + Propylparaben (162 ug/48h) + Quaternium-15 (81 ug/48h) + Rosin (972 ug/48h) + Sodium aurotiosulfate (23 ug/48h) + Tetracaine hydrochloride (66 ug/48h) + Tetramethylthiuram monosulfide (5.5 ug/48h) + Thimerosal (6 ug/48h) + Thiram (5.5 ug/48h) + Tixocortol pivalate (2 ug/48h) + Zinc dibutyldithiocarbamate (68 ug/48h) + alpha-Amyl cinnamaldehyde (17 ug/48h) + p-Phenylenediamine (65 ug/48h) + p-tert-Butylphenol-formaldehyde resin (low molecular weight) (36 ug/48h)KitCutaneousSmartPractice Denmark ApS2012-03-01Not applicableUS flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
UCA53G94EV
CAS number
95-33-0
InChI Key
DEQZTKGFXNUBJL-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
IUPAC Name
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
SMILES
C1CCC(CC1)NSC1=NC2=CC=CC=C2S1

References

General References
Not Available
ChemSpider
6962
RxNav
1306886
ChEMBL
CHEMBL1591074
ZINC
ZINC000001680410
Wikipedia
N-Cyclohexylbenzothiazol-2-sulfenamid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
KitCutaneous
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0135 mg/mLALOGPS
logP3.98ALOGPS
logP4.62Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)6.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area24.92 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity82.4 m3·mol-1Chemaxon
Polarizability30.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-45a25af1d9ef48e44a0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0590000000-237c5202fcc787f85be0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-1390000000-666c225619e28bf99ea6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-60e8ae82e50c9063fd2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-1900000000-e9a21902ff63feb46e2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0080-4920000000-25487917f37977f11b8b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.9654448
predicted
DarkChem Lite v0.1.0
[M-H]-165.9066448
predicted
DarkChem Lite v0.1.0
[M-H]-152.88268
predicted
DeepCCS 1.0 (2019)
[M+H]+166.4751448
predicted
DarkChem Lite v0.1.0
[M+H]+166.9443448
predicted
DarkChem Lite v0.1.0
[M+H]+155.24068
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.0983448
predicted
DarkChem Lite v0.1.0
[M+Na]+165.4903448
predicted
DarkChem Lite v0.1.0
[M+Na]+163.65794
predicted
DeepCCS 1.0 (2019)

Drug created at July 03, 2018 23:01 / Updated at June 12, 2020 16:53