3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione

C12H21N3O2S — CID 106326374

IUPAC3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(CCN2CCSCC2)C1=O
InChIInChI=1S/C12H21N3O2S/c1-12(2)11(17)15(9-10(16)13-12)4-3-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,13,16)
InChIKeyXVRZMWOMKKWDBC-UHFFFAOYSA-N
MW271.39 g/mol
LogP-0.23
Rot. Bonds3

About 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione

3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione (PubChem CID 106326374) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
PubChem CID106326374
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(CCN2CCSCC2)C1=O
InChIInChI=1S/C12H21N3O2S/c1-12(2)11(17)15(9-10(16)13-12)4-3-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,13,16)
InChIKeyXVRZMWOMKKWDBC-UHFFFAOYSA-N
XLogP-0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione (CID 106326374) is 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione is CC1(C)NC(=O)CN(CCN2CCSCC2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The InChIKey is XVRZMWOMKKWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2)11(17)15(9-10(16)13-12)4-3-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,13,16).
What are the key properties of 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione has a molecular weight of 271.39 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106326374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).