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'}

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Related Compounds

2-(2,6-dioxopiperidin-1-yl)-2-methylbutanethioamide
CID 61123321
1-(1-hydroxy-2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 64558407
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide
CID 79876303
2-(3,5-dioxomorpholin-4-yl)-2-ethylbutanethioamide
CID 61326998
1-[2-(2,5-dioxopyrrolidin-1-yl)butan-2-yl]piperidine-2,6-dione
CID 138667500
1-(3-methylhexan-3-yl)pyrrolidine-2,5-dione
CID 134199523
2-(2,5-dioxopyrrolidin-1-yl)-2-ethylbutanoic acid
CID 78969508
1-[2-(2,5-dioxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2,5-dione
CID 58388473
1-(1-hydroxy-2-methylbutan-2-yl)azepane-2,7-dione
CID 64558404
1-(2,2-dimethylbutanoyl)pyrrolidine-2,5-dione
CID 118119759
2,2-dimethyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanethioamide
CID 65248880
2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114392312

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).