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

C22H27F2N3OS — CID 158518926

IUPAC1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(Cc3cccc(OC(C)(F)F)c3)CC2)c1
InChIInChI=1S/C22H27F2N3OS/c1-16-11-17(2)25-19(12-16)14-21(29)27-9-7-26(8-10-27)15-18-5-4-6-20(13-18)28-22(3,23)24/h4-6,11-13H,7-10,14-15H2,1-3H3
InChIKeyVOFBMKFIGSNUQX-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.38
Rot. Bonds6

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

1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione (PubChem CID 158518926) has the molecular formula C22H27F2N3OS and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione.

Molecular Properties

Compound Name1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
PubChem CID158518926
Molecular FormulaC22H27F2N3OS
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(Cc3cccc(OC(C)(F)F)c3)CC2)c1
InChIInChI=1S/C22H27F2N3OS/c1-16-11-17(2)25-19(12-16)14-21(29)27-9-7-26(8-10-27)15-18-5-4-6-20(13-18)28-22(3,23)24/h4-6,11-13H,7-10,14-15H2,1-3H3
InChIKeyVOFBMKFIGSNUQX-UHFFFAOYSA-N
XLogP4.38
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione with MolForge

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Related Compounds

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 153159025
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
CID 149293097
4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
CID 159587987
[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
CID 162226990
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 91749995
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The IUPAC name of 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione (CID 158518926) is 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione.
What is the SMILES notation for 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The canonical SMILES for 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione is Cc1cc(C)nc(CC(=S)N2CCN(Cc3cccc(OC(C)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The InChIKey is VOFBMKFIGSNUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3OS/c1-16-11-17(2)25-19(12-16)14-21(29)27-9-7-26(8-10-27)15-18-5-4-6-20(13-18)28-22(3,23)24/h4-6,11-13H,7-10,14-15H2,1-3H3.
What are the key properties of 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione has a molecular weight of 419.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione is sourced from PubChem (CID 158518926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).