[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite

C18H27FN2OS — CID 178083121

IUPAC[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite
SMILESCCCCN1CCC(SF)CC1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H27FN2OS/c1-4-5-10-21-11-9-15(23-19)12-16(21)18(22)20-17-13(2)7-6-8-14(17)3/h6-8,15-16H,4-5,9-12H2,1-3H3,(H,20,22)
InChIKeyJKIFRMKZKREGAT-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.49
Rot. Bonds6

About [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite

[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite (PubChem CID 178083121) has the molecular formula C18H27FN2OS and a molecular weight of 338.49 g/mol. Its IUPAC name is [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite
PubChem CID178083121
Molecular FormulaC18H27FN2OS
Molecular Weight338.49 g/mol
Exact Mass338.18
IUPAC Name[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite
SMILESCCCCN1CCC(SF)CC1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H27FN2OS/c1-4-5-10-21-11-9-15(23-19)12-16(21)18(22)20-17-13(2)7-6-8-14(17)3/h6-8,15-16H,4-5,9-12H2,1-3H3,(H,20,22)
InChIKeyJKIFRMKZKREGAT-UHFFFAOYSA-N
XLogP4.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
methyl 2-[(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl]acetate
CID 156775810
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074
(2S,5S)-1-butyl-N-(2,6-dimethylphenyl)-5-fluoropiperidine-2-carboxamide
CID 155930418
1-butyl-N-[2-(fluoromethyl)-6-methylphenyl]piperidine-2-carboxamide
CID 122503909
(2S)-N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 156775866
N-(2,6-dimethylphenyl)-1-(4-fluorobutyl)piperidine-2-carboxamide;hydrochloride
CID 174853104
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
1-(3-chloropropyl)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CID 174852348

Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite?
The IUPAC name of [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite (CID 178083121) is [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite.
What is the SMILES notation for [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite?
The canonical SMILES for [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite is CCCCN1CCC(SF)CC1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite?
The InChIKey is JKIFRMKZKREGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2OS/c1-4-5-10-21-11-9-15(23-19)12-16(21)18(22)20-17-13(2)7-6-8-14(17)3/h6-8,15-16H,4-5,9-12H2,1-3H3,(H,20,22).
What are the key properties of [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite?
[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite has a molecular weight of 338.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-4-yl] thiohypofluorite is sourced from PubChem (CID 178083121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).