2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide

C11H18N2O2S — CID 103500191

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C11H18N2O2S/c1-4-5-8(9(12)16)13-10(14)6(2)7(3)11(13)15/h6-8H,4-5H2,1-3H3,(H2,12,16)
InChIKeyYEXRWYSMKZEHLK-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.08
Rot. Bonds4

About 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide

2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide (PubChem CID 103500191) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
PubChem CID103500191
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C11H18N2O2S/c1-4-5-8(9(12)16)13-10(14)6(2)7(3)11(13)15/h6-8H,4-5H2,1-3H3,(H2,12,16)
InChIKeyYEXRWYSMKZEHLK-UHFFFAOYSA-N
XLogP1.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide (CID 103500191) is 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide is CCCC(C(N)=S)N1C(=O)C(C)C(C)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide?
The InChIKey is YEXRWYSMKZEHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-5-8(9(12)16)13-10(14)6(2)7(3)11(13)15/h6-8H,4-5H2,1-3H3,(H2,12,16).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide?
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide has a molecular weight of 242.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide is sourced from PubChem (CID 103500191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).