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Central nervous system drugs

Thiothixene

Also known as Tiotixene, Tiotixeno, Orbinamon

CAS 5591-45-7Formula C23H29N3O2S2Molar mass 443.64 g/molEC 227-001-0
GHS signal word: Warning. Pictograms: Harmful or irritant 40 suppliers listed Drug substance
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Thiothixene chemical structure, C23H29N3O2S2, CAS 5591-45-7
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
White to tan crystals cis-, trans- mixture)
Melting point
114 to 118
Solubility
Pratically insoluble in water (cis-, trans- mixture)
HS code
293590
Category
Central nervous system drugs
Illustrative photo, colourless crystals in small glass vials on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Thiothixene?

Plain description, key identifiers and synonyms

Thiothixene is a N-methylpiperazine. It has a role as an anticoronaviral agent.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
CAS number
5591-45-7 CAS number cross-checkedOther or deprecated CAS: 3313-26-6
EC numbers
227-001-0, 806-323-0
Molecular formula
C23H29N3O2S2
UNII
7318FJ13YJ
MDL number
MFCD00079574
InChIKey
GFBKORZTTCHDGY-UWVJOHFNSA-N
InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
Canonical SMILES
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
Isomeric SMILES
CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

Synonyms

  • Tiotixene
  • Tiotixeno
  • Orbinamon
  • Tiotixenum
  • Navaron
  • (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
  • P-4657 B
  • CP 12252-1
  • N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thioxanthene-2-sulfonamide
  • (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide
  • 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-
  • 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-
  • N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide
  • Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-
  • 2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene
  • thiotixene
  • Thiothixene cis-
  • (9Z)-N,N-dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide
  • (9Z)-N,N-dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)thioxanthene-2-sulfonamide
  • N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulphonamide
  • cis-Thiothixene
  • (Z)-Thiothixene
  • Navane
  • Thiothixine
  • Thiothixene hydrochloride
Show all 33 synonyms
  • Tiotixene (JAN)
  • CP-12,252-1
  • Thiothixene (Z)
  • (Z)-N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide
  • Thiothixene (USP)
  • Navane (TN)
  • (9Z)-N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide
  • cis-N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
White to tan crystals cis-, trans- mixture)exp.
Odour
Practically odorlessexp.
Taste
Has very bitter tasteexp.
Melting point
114 to 118exp.
Solubility
Pratically insoluble in water (cis-, trans- mixture)exp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
443.64 g/molcalc.
Exact mass
443.1701 Dacalc.
LogP (octanol/water)
3.47calc.
Topological polar surface area
43.86 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
5calc.
Heavy atoms
30calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21

C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21

4 rings, 23 atoms.

67 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
Precautionary statements (5)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Thiothixene suppliers

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Where suppliers are based

40 suppliers in 13 countries

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Thiothixene price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Antipsychotic Agents, Dopamine Antagonists.

Industries and functions

Pharmacological actions

  • Antipsychotic Agents
  • Dopamine Antagonists

Roles

  • anticoronaviral agent
  • antimicrobial agent
  • antipsychotic agent
  • antiviral agent
  • central nervous system depressant
  • central nervous system drug
  • pharmaceutical
  • psychotropic drug
  • tranquilizing drug

Pharmacology

Thiothixene is a Typical Antipsychotic.

How it is made

2-Chlorobenzoic acid is converted into its 5-dimethylsulfamoyl derivative by successive reaction with chlorosulfonic acid and dimethylamine. The chlorine is then replaced with the phenylthio group by treatment with benzenethiol in the presence of alkali, and the resulting 2-phenylthio derivative is cyclized with polyphosphoric acid to form N,N-dimethyl-9oxothioxanthene-2-sulfonamide. Reaction of this compound with [3-(4-methyl-1-piperidyl)-propylidene]triphenylphosphorane replaces the oxo oxygen with the appropriately substituted propylidene group to yield thiothixene.

Preparation of cis/trans-isomer mixture and separation of isomers: Bloom, Muren, Belgium patent 647066 corresponding to United States of America patent 3,310,553 (1964, 1967 both to Pfizer)...

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • Active ingredient in FDA approved drug labels

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Thiothixene is traded under.

HS 2935.90Indicative HS code

Sulphonamides, other

World exports in 2024
$5.64B
−11.0% vs 2023, imports $8.56B
2019 to 2024
Top exporters
  1. Ireland43.1%
  2. China12.0%
  3. India * partner reported9.5%
Top importers
  1. United States23.6%
  2. Slovenia19.1%
  3. Spain11.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Thiothixene is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Thiothixene, based on the data on this page

What is Thiothixene?

Thiothixene is a N-methylpiperazine. It has a role as an anticoronaviral agent.

What is the CAS number of Thiothixene?

The CAS registry number of Thiothixene is 5591-45-7. Other or deprecated CAS numbers: 3313-26-6.

What is the molecular formula and weight of Thiothixene?

The molecular formula of Thiothixene is C23H29N3O2S2 and its molar mass is 443.64 g/mol.

What is Thiothixene used for?

Antipsychotic Agents, Dopamine Antagonists.

Is Thiothixene hazardous?

Thiothixene carries the GHS signal word "Warning". Main hazards: harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Thiothixene?

Thiothixene is usually classified under HS code 293590 (Sulphonamides, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thiothixene?

CompoundList lists 40 suppliers of Thiothixene in United States, China, India, Germany and 9 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Thiothixene in India?

3 suppliers in India list Thiothixene on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Thiothixene?

Suppliers quote Thiothixene on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Thiothixene

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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