Methiothepin

Synonyms: methiothepin, "Metitepine", "Methiothepine", "Metitepinum", "Metitepina", "(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin", "(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin", "(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine", "1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine"

Source: Methiothepin is an antipsychotic agent.

Identifiers:

IUPAC Name: 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CAS Number: 20229-30-5
PubChem ID: 4106
InChiKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC

Structural Properties:

Molecular Formula: C₂₀H₂₄N₂S₂
Molecular Weight: 356,600

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 4
Number of atoms different from hydrogen: 24

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure