3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide

C8H14N2O2S — CID 43120417

IUPAC3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide
SMILESCC1CN(C(=O)CC(N)=S)CCO1
InChIInChI=1S/C8H14N2O2S/c1-6-5-10(2-3-12-6)8(11)4-7(9)13/h6H,2-5H2,1H3,(H2,9,13)
InChIKeyYMBZBGXLLKAISK-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.09
Rot. Bonds2

About 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide

3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide (PubChem CID 43120417) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide
PubChem CID43120417
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide
SMILESCC1CN(C(=O)CC(N)=S)CCO1
InChIInChI=1S/C8H14N2O2S/c1-6-5-10(2-3-12-6)8(11)4-7(9)13/h6H,2-5H2,1H3,(H2,9,13)
InChIKeyYMBZBGXLLKAISK-UHFFFAOYSA-N
XLogP-0.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.09
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-(2-methylmorpholin-4-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide (CID 43120417) is 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide is CC1CN(C(=O)CC(N)=S)CCO1.
What is the InChIKey of 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide?
The InChIKey is YMBZBGXLLKAISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-6-5-10(2-3-12-6)8(11)4-7(9)13/h6H,2-5H2,1H3,(H2,9,13).
What are the key properties of 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide?
3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide has a molecular weight of 202.28 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylmorpholin-4-yl)-3-oxopropanethioamide is sourced from PubChem (CID 43120417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).