2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide

C9H14N2O2S — CID 61123128

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide
SMILESCCC(C)(C(N)=S)N1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O2S/c1-3-9(2,8(10)14)11-6(12)4-5-7(11)13/h3-5H2,1-2H3,(H2,10,14)
InChIKeyYJDVZVSSQGRCJQ-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.59
Rot. Bonds3

About 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide

2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide (PubChem CID 61123128) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide
PubChem CID61123128
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide
SMILESCCC(C)(C(N)=S)N1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O2S/c1-3-9(2,8(10)14)11-6(12)4-5-7(11)13/h3-5H2,1-2H3,(H2,10,14)
InChIKeyYJDVZVSSQGRCJQ-UHFFFAOYSA-N
XLogP0.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide 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-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide (CID 61123128) is 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide is CCC(C)(C(N)=S)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide?
The InChIKey is YJDVZVSSQGRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-9(2,8(10)14)11-6(12)4-5-7(11)13/h3-5H2,1-2H3,(H2,10,14).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide?
2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide has a molecular weight of 214.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-2-methylbutanethioamide is sourced from PubChem (CID 61123128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).