1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine

C20H18F3NS — CID 3039939

IUPAC1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine
SMILESCN1CCC(=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C20H18F3NS/c1-24-10-8-13(9-11-24)19-15-4-2-3-5-17(15)25-18-7-6-14(12-16(18)19)20(21,22)23/h2-7,12H,8-11H2,1H3
InChIKeyBEWBPMONLRTWDI-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.70
Rot. Bonds

About 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine

1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine (PubChem CID 3039939) has the molecular formula C20H18F3NS and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine
PubChem CID3039939
Molecular FormulaC20H18F3NS
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine
SMILESCN1CCC(=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C20H18F3NS/c1-24-10-8-13(9-11-24)19-15-4-2-3-5-17(15)25-18-7-6-14(12-16(18)19)20(21,22)23/h2-7,12H,8-11H2,1H3
InChIKeyBEWBPMONLRTWDI-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Flupentixol
CID 5281881
Metixene
CID 4167
Pimethixene
CID 4822
Trans-flupenthixol
CID 5281878
Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, hydrate (1:1:1)
CID 71177
cis-(Z)-Flupenthixol dihydrochloride
CID 10140115
Metixene Hydrochloride
CID 64722
2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
CID 17012
Spipethiane
CID 10380647
Prothixene
CID 71115
Piflutixol
CID 5477380
1'-[2-(2,4-Difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
CID 10971209

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine?
The IUPAC name of 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine (CID 3039939) is 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine is CN1CCC(=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine?
The InChIKey is BEWBPMONLRTWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NS/c1-24-10-8-13(9-11-24)19-15-4-2-3-5-17(15)25-18-7-6-14(12-16(18)19)20(21,22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine?
1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine has a molecular weight of 361.43 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethyl)thioxanthen-9-ylidene]piperidine is sourced from PubChem (CID 3039939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).