3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione

C8H12N2O3S — CID 66063866

IUPAC3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
SMILESCSCC(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C8H12N2O3S/c1-5-8(13)9-6(11)3-10(5)7(12)4-14-2/h5H,3-4H2,1-2H3,(H,9,11,13)
InChIKeyKLGADTNBCZFAFW-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.78
Rot. Bonds2

About 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione

3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione (PubChem CID 66063866) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
PubChem CID66063866
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
SMILESCSCC(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C8H12N2O3S/c1-5-8(13)9-6(11)3-10(5)7(12)4-14-2/h5H,3-4H2,1-2H3,(H,9,11,13)
InChIKeyKLGADTNBCZFAFW-UHFFFAOYSA-N
XLogP-0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5157994
3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
3-(Sulfanylmethyl)piperazine-2,5-dione
CID 49787209
2-Amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride
CID 50988106
N-cyclohexyl-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5059021
S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
CID 21156299
S-[2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate
CID 44332781
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
4-[(2R)-2-amino-3-sulfanylpropanoyl]piperazin-2-one
CID 155541180
(3S)-3-(2-methylsulfanylethyl)piperazine-2,6-dione
CID 177371444

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione (CID 66063866) is 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione is CSCC(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione?
The InChIKey is KLGADTNBCZFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5-8(13)9-6(11)3-10(5)7(12)4-14-2/h5H,3-4H2,1-2H3,(H,9,11,13).
What are the key properties of 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione?
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione has a molecular weight of 216.26 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione is sourced from PubChem (CID 66063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).