3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide

C10H16N2O2S — CID 65298535

IUPAC3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
SMILESCC(CC(N)=S)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C10H16N2O2S/c1-6(4-7(11)15)12-8(13)5-10(2,3)9(12)14/h6H,4-5H2,1-3H3,(H2,11,15)
InChIKeyMSDMWEKEPJZBHZ-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.84
Rot. Bonds3

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

3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide (PubChem CID 65298535) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
PubChem CID65298535
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
SMILESCC(CC(N)=S)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C10H16N2O2S/c1-6(4-7(11)15)12-8(13)5-10(2,3)9(12)14/h6H,4-5H2,1-3H3,(H2,11,15)
InChIKeyMSDMWEKEPJZBHZ-UHFFFAOYSA-N
XLogP0.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.84
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 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The IUPAC name of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide (CID 65298535) is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide.
What is the SMILES notation for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The canonical SMILES for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide is CC(CC(N)=S)N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The InChIKey is MSDMWEKEPJZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6(4-7(11)15)12-8(13)5-10(2,3)9(12)14/h6H,4-5H2,1-3H3,(H2,11,15).
What are the key properties of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide has a molecular weight of 228.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide is sourced from PubChem (CID 65298535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).