(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide

• ChemBase编号: 1399
• 分子式: C23H29N3O2S2
• 平均质量: 443.62526
• 单一同位素质量: 443.17011918
• SMILES: S(=O)(=O)(N(C)C)c1cc2/C(=C\CCN3CCN(CC3)C)/c3c(Sc2cc1)cccc3
• Canonical SMILES: CN1CCN(CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
• 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

名称和登记号

名称

• IUPAC标准名: (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide
• IUPAC传统名: thiothixene
• 商标名: Navan; Navaron; Orbinamon; Navane
• 别名: Thiothixine; Tiotixene; Tiotixeno [inn-spanish]; Tiotixenum [inn-latin]; Cis-thiothixene; (e)-thiothixene; Thiothixene

登记号

• CAS号: 5591-45-7
• PubChem SID: 160964859; 46505564
• PubChem CID: 941651

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4381266
• LogD (pH = 7.4): 2.17915
• Log P: 3.3624241
• 摩尔折射率: 137.8545 cm^3
• 极化性: 49.91193 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.01
• LOG S: -4.5
• 溶解度: 1.39e-02 g/l

详细说明

DrugBank - DB01623

• Drug Groups: approved
• Description: A thioxanthine used as an antipsychotic agent. Its effects are similar to the phenothiazine antipsychotics. [PubChem]
• Indication: For the management of schizophrenia.
• Pharmacology: Thiothixene is an antipsychotic of the thioxanthene series. Navane possesses certain chemical and pharmacological similarities to the piperazine phenothiazines and differences from the aliphatic group of phenothiazines. Although widely used in the treatment of schizophrenia for several decades, thiothixene is seldom used today in favor of atypical antipsychotics such as risperidone.
• Toxicity: Symptoms of overdose include central nervous system depression, coma, difficulty swallowing, dizziness, drowsiness, head tilted to the side, low blood pressure, muscle twitching, rigid muscles, salivation, tremors, walking disturbances, and weakness.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Half Life: 10-20 hours
• External Links: Wikipedia; RxList; PDRhealth; Drugs.com