2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide

C8H13N3O2S — CID 24689942

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide
SMILESCCN1CCN(CC(N)=S)C(=O)C1=O
InChIInChI=1S/C8H13N3O2S/c1-2-10-3-4-11(5-6(9)14)8(13)7(10)12/h2-5H2,1H3,(H2,9,14)
InChIKeyZLSPOUOIOIFQAX-UHFFFAOYSA-N
MW215.28 g/mol
LogP-1.04
Rot. Bonds3

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide (PubChem CID 24689942) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide
PubChem CID24689942
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide
SMILESCCN1CCN(CC(N)=S)C(=O)C1=O
InChIInChI=1S/C8H13N3O2S/c1-2-10-3-4-11(5-6(9)14)8(13)7(10)12/h2-5H2,1H3,(H2,9,14)
InChIKeyZLSPOUOIOIFQAX-UHFFFAOYSA-N
XLogP-1.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide (CID 24689942) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide is CCN1CCN(CC(N)=S)C(=O)C1=O.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide?
The InChIKey is ZLSPOUOIOIFQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-2-10-3-4-11(5-6(9)14)8(13)7(10)12/h2-5H2,1H3,(H2,9,14).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide has a molecular weight of 215.28 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)ethanethioamide is sourced from PubChem (CID 24689942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).