2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione

C20H22F3N3S — CID 159352472

IUPAC2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c1-14-10-15(2)24-17(11-14)13-19(27)26-8-6-25(7-9-26)18-5-3-4-16(12-18)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyLHMRHOKMBSSXPK-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.41
Rot. Bonds3

About 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione

2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione (PubChem CID 159352472) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
PubChem CID159352472
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c1-14-10-15(2)24-17(11-14)13-19(27)26-8-6-25(7-9-26)18-5-3-4-16(12-18)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyLHMRHOKMBSSXPK-UHFFFAOYSA-N
XLogP4.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
CID 171334508
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
CID 121083588
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid
CID 6736477
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione?
The IUPAC name of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione (CID 159352472) is 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione.
What is the SMILES notation for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione?
The canonical SMILES for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione is Cc1cc(C)nc(CC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione?
The InChIKey is LHMRHOKMBSSXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c1-14-10-15(2)24-17(11-14)13-19(27)26-8-6-25(7-9-26)18-5-3-4-16(12-18)20(21,22)23/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione?
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione has a molecular weight of 393.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione is sourced from PubChem (CID 159352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).