2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C11H19F3N2OS — CID 103368565

IUPAC2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCOC1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-2-17-8-3-5-16(6-4-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18)
InChIKeyMHEKHJCOFICNDS-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.95
Rot. Bonds5

About 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368565) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368565
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCOC1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-2-17-8-3-5-16(6-4-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18)
InChIKeyMHEKHJCOFICNDS-UHFFFAOYSA-N
XLogP1.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidine-4-carbothioamide
CID 64427080
1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidine-3-carbothioamide
CID 64442639
3,3,3-Trifluoro-2-[(4-methoxypiperidin-1-yl)methyl]propan-1-amine
CID 103366126
2-[(4-Ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366188
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368475
3,3,3-Trifluoro-2-[(2-methylmorpholin-4-yl)methyl]propanethioamide
CID 103368478
3,3,3-Trifluoro-2-[(4-hydroxypiperidin-1-yl)methyl]propanethioamide
CID 103368498
2-[(2-Ethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368542
3,3,3-Trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide
CID 103368594
3,3,3-Trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide
CID 103368632
3,3,3-Trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide
CID 103368802
3,3,3-Trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
CID 103368838

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368565) is 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CCOC1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is MHEKHJCOFICNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-2-17-8-3-5-16(6-4-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18).
What are the key properties of 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).