Thiothixene

C₂₃H₂₉N₃O₂S₂ — CID 941651

About Thiothixene

Thiothixene (PubChem CID 941651) has the molecular formula C₂₃H₂₉N₃O₂S₂ and a molecular weight of 443.64 g/mol. Its IUPAC name is (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.

Molecular Properties

• Compound Name: Thiothixene
• PubChem CID: 941651
• Molecular Formula: C₂₃H₂₉N₃O₂S₂
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.17
• IUPAC Name: (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
• SMILES: CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
• 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-
• InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
• XLogP: 3.47
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Thiothixene?

The IUPAC name of Thiothixene (CID 941651) is (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.

What is the SMILES notation for Thiothixene?

The canonical SMILES for Thiothixene is CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.

What is the InChIKey of Thiothixene?

The InChIKey is GFBKORZTTCHDGY-UWVJOHFNSA-N. The full InChI is 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-.

What are the key properties of Thiothixene?

Thiothixene has a molecular weight of 443.64 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Thiothixene is sourced from PubChem (CID 941651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 941651 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2639 — approved-drug record (CC BY-SA 4.0)

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