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

C11H19F3N2OS — CID 106836023

IUPAC3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
SMILESCC(O)C1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-7(17)8-2-4-16(5-3-8)6-9(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18)
InChIKeyIIYPAZGQSJVABI-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.54
Rot. Bonds4

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

3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide (PubChem CID 106836023) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
PubChem CID106836023
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
SMILESCC(O)C1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-7(17)8-2-4-16(5-3-8)6-9(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18)
InChIKeyIIYPAZGQSJVABI-UHFFFAOYSA-N
XLogP1.54
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide (CID 106836023) is 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide is CC(O)C1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide?
The InChIKey is IIYPAZGQSJVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-7(17)8-2-4-16(5-3-8)6-9(10(15)18)11(12,13)14/h7-9,17H,2-6H2,1H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 106836023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).