3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide

C11H19F3N2O2S — CID 103368840

IUPAC3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide
SMILESCC1(C)CN(CC(C(N)=S)C(F)(F)F)CC(CO)O1
InChIInChI=1S/C11H19F3N2O2S/c1-10(2)6-16(3-7(5-17)18-10)4-8(9(15)19)11(12,13)14/h7-8,17H,3-6H2,1-2H3,(H2,15,19)
InChIKeyKBDKDFVTJXXYSV-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.92
Rot. Bonds4

About 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide (PubChem CID 103368840) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide
PubChem CID103368840
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide
SMILESCC1(C)CN(CC(C(N)=S)C(F)(F)F)CC(CO)O1
InChIInChI=1S/C11H19F3N2O2S/c1-10(2)6-16(3-7(5-17)18-10)4-8(9(15)19)11(12,13)14/h7-8,17H,3-6H2,1-2H3,(H2,15,19)
InChIKeyKBDKDFVTJXXYSV-UHFFFAOYSA-N
XLogP0.92
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide (CID 103368840) is 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide is CC1(C)CN(CC(C(N)=S)C(F)(F)F)CC(CO)O1.
What is the InChIKey of 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide?
The InChIKey is KBDKDFVTJXXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-10(2)6-16(3-7(5-17)18-10)4-8(9(15)19)11(12,13)14/h7-8,17H,3-6H2,1-2H3,(H2,15,19).
What are the key properties of 3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide has a molecular weight of 300.35 g/mol, XLogP of 0.92, 4 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-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]propanethioamide is sourced from PubChem (CID 103368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).