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

C10H16N2O3S — CID 107031724

IUPAC3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione
SMILESCC(C)C(S)C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C10H16N2O3S/c1-5(2)8(16)10(15)12-4-7(13)11-9(14)6(12)3/h5-6,8,16H,4H2,1-3H3,(H,11,13,14)
InChIKeyRZJYJPUOAAUNDK-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.19
Rot. Bonds2

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

3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione (PubChem CID 107031724) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione
PubChem CID107031724
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione
SMILESCC(C)C(S)C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C10H16N2O3S/c1-5(2)8(16)10(15)12-4-7(13)11-9(14)6(12)3/h5-6,8,16H,4H2,1-3H3,(H,11,13,14)
InChIKeyRZJYJPUOAAUNDK-UHFFFAOYSA-N
XLogP-0.19
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-difluoroacetyl)-3-methylpiperazine-2,6-dione
CID 103514063
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-(3-amino-2-methyl-3-phenylpropanoyl)-3-methylpiperazine-2,6-dione
CID 80547128
2-methyl-3,5-dioxopiperazine-1-carbohydrazide
CID 66074885
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
2-[(2-methyl-3,5-dioxopiperazine-1-carbonyl)-propan-2-ylamino]acetic acid
CID 66074486
2-[carboxymethyl-(2-methyl-3,5-dioxopiperazine-1-carbonyl)amino]acetic acid
CID 66074682
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
3-methyl-4-(3-methyl-2-oxobutyl)piperazine-2,6-dione
CID 79395845
N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
CID 66074493
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
CID 77111233
3-methyl-4-(oxolane-2-carbonyl)piperazine-2,6-dione
CID 66063083

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione (CID 107031724) is 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione is CC(C)C(S)C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione?
The InChIKey is RZJYJPUOAAUNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-5(2)8(16)10(15)12-4-7(13)11-9(14)6(12)3/h5-6,8,16H,4H2,1-3H3,(H,11,13,14).
What are the key properties of 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione?
3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione has a molecular weight of 244.32 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-2-sulfanylbutanoyl)piperazine-2,6-dione is sourced from PubChem (CID 107031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).