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

C9H15F3N2O2S — CID 103368836

IUPAC3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCOCC1CO)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)7(8(13)17)3-14-1-2-16-5-6(14)4-15/h6-7,15H,1-5H2,(H2,13,17)
InChIKeyZSPGQBYKCLEHLR-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.14
Rot. Bonds4

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

3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide (PubChem CID 103368836) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
PubChem CID103368836
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCOCC1CO)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S/c10-9(11,12)7(8(13)17)3-14-1-2-16-5-6(14)4-15/h6-7,15H,1-5H2,(H2,13,17)
InChIKeyZSPGQBYKCLEHLR-UHFFFAOYSA-N
XLogP0.14
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.14
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-[2-(Aminomethyl)-3,3,3-trifluoropropyl]morpholin-3-yl]methanol
CID 103366472
3,3,3-Trifluoro-2-(morpholin-4-ylmethyl)propanethioamide
CID 103368471
3,3,3-Trifluoro-2-[(3-methylmorpholin-4-yl)methyl]propanethioamide
CID 103368541
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]propanethioamide
CID 103368798
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide
CID 113807851
3-[3-(Hydroxymethyl)morpholin-4-yl]-2-methylpropanethioamide
CID 116441651
3-[3-(Hydroxymethyl)morpholin-4-yl]propanethioamide
CID 116441656

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide (CID 103368836) is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide is NC(=S)C(CN1CCOCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide?
The InChIKey is ZSPGQBYKCLEHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c10-9(11,12)7(8(13)17)3-14-1-2-16-5-6(14)4-15/h6-7,15H,1-5H2,(H2,13,17).
What are the key properties of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide has a molecular weight of 272.29 g/mol, XLogP of 0.14, 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-[[3-(hydroxymethyl)morpholin-4-yl]methyl]propanethioamide is sourced from PubChem (CID 103368836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).