3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide

C9H16N2O2S — CID 28942335

IUPAC3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide
SMILESC[C@@H]1CN(C(=O)CC(N)=S)C[C@H](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)/t6-,7+
InChIKeyRKKPRVIZVYVRKQ-KNVOCYPGSA-N
MW216.31 g/mol
LogP0.30
Rot. Bonds2

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide (PubChem CID 28942335) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide
PubChem CID28942335
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide
SMILESC[C@@H]1CN(C(=O)CC(N)=S)C[C@H](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)/t6-,7+
InChIKeyRKKPRVIZVYVRKQ-KNVOCYPGSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide (CID 28942335) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide is C[C@@H]1CN(C(=O)CC(N)=S)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide?
The InChIKey is RKKPRVIZVYVRKQ-KNVOCYPGSA-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)/t6-,7+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide?
3-[(2R,6S)-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropanethioamide is sourced from PubChem (CID 28942335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).