2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide

C13H24N2O2S — CID 113270534

IUPAC2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide
SMILESCCC1COC(C)CN1C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-5-10-8-17-9(3)7-15(10)12(16)13(4,6-2)11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18)
InChIKeyWEYKUBTZNYIFKS-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.71
Rot. Bonds4

About 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide

2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide (PubChem CID 113270534) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide
PubChem CID113270534
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide
SMILESCCC1COC(C)CN1C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-5-10-8-17-9(3)7-15(10)12(16)13(4,6-2)11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18)
InChIKeyWEYKUBTZNYIFKS-UHFFFAOYSA-N
XLogP1.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.71
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 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide?
The IUPAC name of 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide (CID 113270534) is 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide.
What is the SMILES notation for 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide?
The canonical SMILES for 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide is CCC1COC(C)CN1C(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide?
The InChIKey is WEYKUBTZNYIFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-5-10-8-17-9(3)7-15(10)12(16)13(4,6-2)11(14)18/h9-10H,5-8H2,1-4H3,(H2,14,18).
What are the key properties of 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide?
2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide has a molecular weight of 272.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylbutanethioamide is sourced from PubChem (CID 113270534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).