3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide

C9H16N2O2S — CID 43120415

IUPAC3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
SMILESCC1CN(C(=O)CC(N)=S)CC(C)O1
InChIInChI=1S/C9H16N2O2S/c1-6-4-11(5-7(2)13-6)9(12)3-8(10)14/h6-7H,3-5H2,1-2H3,(H2,10,14)
InChIKeyRKKPRVIZVYVRKQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.30
Rot. Bonds2

About 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide

3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide (PubChem CID 43120415) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
PubChem CID43120415
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
SMILESCC1CN(C(=O)CC(N)=S)CC(C)O1
InChIInChI=1S/C9H16N2O2S/c1-6-4-11(5-7(2)13-6)9(12)3-8(10)14/h6-7H,3-5H2,1-2H3,(H2,10,14)
InChIKeyRKKPRVIZVYVRKQ-UHFFFAOYSA-N
XLogP0.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 43155988
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylacetamide
CID 47030863
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 53216148
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanium
CID 153278899
3-amino-1-(2,6-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 64684519
2-(1-aminocyclobutyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 79851326
3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butan-1-one;hydrochloride
CID 120874141
1-(2,6-dimethylmorpholin-4-yl)-3,3,3-trifluoropropan-1-one
CID 51076738
6-amino-1-(2,6-dimethylmorpholin-4-yl)-4,4-dimethylhexan-1-one
CID 65293281
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78767264
1-(2,6-dimethylmorpholin-4-yl)-2-(propylamino)ethanone
CID 60687539

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide (CID 43120415) is 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide is CC1CN(C(=O)CC(N)=S)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide?
The InChIKey is RKKPRVIZVYVRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6-4-11(5-7(2)13-6)9(12)3-8(10)14/h6-7H,3-5H2,1-2H3,(H2,10,14).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide?
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide has a molecular weight of 216.31 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide is sourced from PubChem (CID 43120415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).