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

C11H17N3O3S — CID 113270693

IUPAC2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S
InChIInChI=1S/C11H17N3O3S/c1-4-11(3,9(12)18)10(17)14-5-7(15)13-8(16)6(14)2/h6H,4-5H2,1-3H3,(H2,12,18)(H,13,15,16)
InChIKeySDMPSPKWBVORIZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP-0.44
Rot. Bonds3

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

2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide (PubChem CID 113270693) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
PubChem CID113270693
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S
InChIInChI=1S/C11H17N3O3S/c1-4-11(3,9(12)18)10(17)14-5-7(15)13-8(16)6(14)2/h6H,4-5H2,1-3H3,(H2,12,18)(H,13,15,16)
InChIKeySDMPSPKWBVORIZ-UHFFFAOYSA-N
XLogP-0.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.44
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide (CID 113270693) is 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide is CCC(C)(C(=O)N1CC(=O)NC(=O)C1C)C(N)=S.
What is the InChIKey of 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
The InChIKey is SDMPSPKWBVORIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-11(3,9(12)18)10(17)14-5-7(15)13-8(16)6(14)2/h6H,4-5H2,1-3H3,(H2,12,18)(H,13,15,16).
What are the key properties of 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide?
2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide has a molecular weight of 271.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)butanethioamide is sourced from PubChem (CID 113270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).