3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide

C16H24N2OS — CID 62780102

IUPAC3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide
SMILESCCC1COC(C)CN1C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-14-11-19-12(2)10-18(14)15(9-16(17)20)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H2,17,20)
InChIKeyOXFUHUAXLFVGED-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.90
Rot. Bonds5

About 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide

3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide (PubChem CID 62780102) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide
PubChem CID62780102
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide
SMILESCCC1COC(C)CN1C(CC(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-3-14-11-19-12(2)10-18(14)15(9-16(17)20)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H2,17,20)
InChIKeyOXFUHUAXLFVGED-UHFFFAOYSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide (CID 62780102) is 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide is CCC1COC(C)CN1C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide?
The InChIKey is OXFUHUAXLFVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-14-11-19-12(2)10-18(14)15(9-16(17)20)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide?
3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide has a molecular weight of 292.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methylmorpholin-4-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 62780102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).