2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide

C12H19N3O3S — CID 66074078

IUPAC2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(CC)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S
InChIInChI=1S/C12H19N3O3S/c1-4-12(5-2,10(13)19)11(18)15-6-8(16)14-9(17)7(15)3/h7H,4-6H2,1-3H3,(H2,13,19)(H,14,16,17)
InChIKeyKEJIJGVTNRMXBO-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.05
Rot. Bonds4

About 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide

2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide (PubChem CID 66074078) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
PubChem CID66074078
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(CC)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S
InChIInChI=1S/C12H19N3O3S/c1-4-12(5-2,10(13)19)11(18)15-6-8(16)14-9(17)7(15)3/h7H,4-6H2,1-3H3,(H2,13,19)(H,14,16,17)
InChIKeyKEJIJGVTNRMXBO-UHFFFAOYSA-N
XLogP-0.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
CID 113270693
4-(2-amino-2-methylpentanoyl)-3-methylpiperazine-2,6-dione
CID 66073881
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione
CID 79810708
2-methyl-3,5-dioxopiperazine-1-carbohydrazide
CID 66074885
2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)-2-propylpentanenitrile
CID 66074464
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate
CID 66074706
3-methyl-4-(2-methyl-2-piperazin-1-ylpropanoyl)piperazine-2,6-dione
CID 80551076
4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
CID 66063693
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
CID 66075045

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The IUPAC name of 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide (CID 66074078) is 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide is CCC(CC)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S.
What is the InChIKey of 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The InChIKey is KEJIJGVTNRMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-12(5-2,10(13)19)11(18)15-6-8(16)14-9(17)7(15)3/h7H,4-6H2,1-3H3,(H2,13,19)(H,14,16,17).
What are the key properties of 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide has a molecular weight of 285.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide is sourced from PubChem (CID 66074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).