3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide

C10H17F3N2O2S — CID 103368798

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide
SMILESCC1COC(CO)CN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c1-6-5-17-7(4-16)2-15(6)3-8(9(14)18)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,18)
InChIKeyHKEBHALACPGPBJ-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.53
Rot. Bonds4

About 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide (PubChem CID 103368798) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide
PubChem CID103368798
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide
SMILESCC1COC(CO)CN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c1-6-5-17-7(4-16)2-15(6)3-8(9(14)18)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,18)
InChIKeyHKEBHALACPGPBJ-UHFFFAOYSA-N
XLogP0.53
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.53
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

[4-(4-Amino-1,1,1-trifluorobutan-2-yl)-5-methylmorpholin-2-yl]methanol
CID 81203344
[4-(4-Amino-1,1,1-trifluorobutan-2-yl)-6-methylmorpholin-2-yl]methanol
CID 102932256
[4-[2-(Aminomethyl)-3,3,3-trifluoropropyl]morpholin-2-yl]methanol
CID 103366419
[4-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 103366481
[4-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-6-methylmorpholin-2-yl]methanol
CID 103366491
3,3,3-Trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
CID 103368836
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
[4-(4-Amino-1,1,1-trifluorobutan-2-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 113632108
[4-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-methylmorpholin-2-yl]methanol
CID 113807385
2-[(2,5-Dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 113807796
3,3,3-Trifluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]propanethioamide
CID 113807816

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide (CID 103368798) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide is CC1COC(CO)CN1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide?
The InChIKey is HKEBHALACPGPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c1-6-5-17-7(4-16)2-15(6)3-8(9(14)18)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,18).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide has a molecular weight of 286.32 g/mol, XLogP of 0.53, 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-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide is sourced from PubChem (CID 103368798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).