3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide

C11H19F3N2O2S — CID 103368802

IUPAC3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCC(OCCO)CC1)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9(10(15)19)7-16-3-1-8(2-4-16)18-6-5-17/h8-9,17H,1-7H2,(H2,15,19)
InChIKeyGLQAOQGTNHHMHK-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.92
Rot. Bonds6

About 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide (PubChem CID 103368802) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide
PubChem CID103368802
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCC(OCCO)CC1)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9(10(15)19)7-16-3-1-8(2-4-16)18-6-5-17/h8-9,17H,1-7H2,(H2,15,19)
InChIKeyGLQAOQGTNHHMHK-UHFFFAOYSA-N
XLogP0.92
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]piperidin-4-yl]oxyethanol
CID 103366429
3,3,3-Trifluoro-2-[(4-hydroxypiperidin-1-yl)methyl]propanethioamide
CID 103368498
2-[(4-Ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368565
3,3,3-Trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide
CID 103368840
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]propanethioamide
CID 103368853
3,3,3-Trifluoro-2-[(4-methoxypiperidin-1-yl)methyl]propanethioamide
CID 113807794
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
CID 113807851
3-[4-(2-Hydroxyethoxy)piperidin-1-yl]butanethioamide
CID 82695492
2-[4-(2-Hydroxyethoxy)piperidin-1-yl]ethanethioamide
CID 82695585
3-[4-(2-Hydroxyethoxy)piperidin-1-yl]pentanethioamide
CID 82695672
4-[4-(2-Hydroxyethoxy)piperidin-1-yl]butanethioamide
CID 82695844
5-[4-(2-Hydroxyethoxy)piperidin-1-yl]pentanethioamide
CID 82695924

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide (CID 103368802) is 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide is NC(=S)C(CN1CCC(OCCO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide?
The InChIKey is GLQAOQGTNHHMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)9(10(15)19)7-16-3-1-8(2-4-16)18-6-5-17/h8-9,17H,1-7H2,(H2,15,19).
What are the key properties of 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide has a molecular weight of 300.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103368802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).