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

C12H20N2O2S — CID 55033428

IUPAC3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
SMILESCCC1(CC)CC(=O)N(C(C)CC(N)=S)C1=O
InChIInChI=1S/C12H20N2O2S/c1-4-12(5-2)7-10(15)14(11(12)16)8(3)6-9(13)17/h8H,4-7H2,1-3H3,(H2,13,17)
InChIKeyZALPRTOHYUNONS-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.62
Rot. Bonds5

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

3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide (PubChem CID 55033428) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
PubChem CID55033428
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
SMILESCCC1(CC)CC(=O)N(C(C)CC(N)=S)C1=O
InChIInChI=1S/C12H20N2O2S/c1-4-12(5-2)7-10(15)14(11(12)16)8(3)6-9(13)17/h8H,4-7H2,1-3H3,(H2,13,17)
InChIKeyZALPRTOHYUNONS-UHFFFAOYSA-N
XLogP1.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.62
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

3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 65298535
3,3-diethyl-1-(4-hydroxybutan-2-yl)pyrrolidine-2,5-dione
CID 83188528
3,3-diethyl-1-(4-hydroxypentan-2-yl)pyrrolidine-2,5-dione
CID 113376656
3,3-diethyl-1-(1-hydroxybutan-2-yl)pyrrolidine-2,5-dione
CID 61207899
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 61238292
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979564
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)pentanenitrile
CID 54904839
3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide
CID 12787601
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 65298317
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
CID 61124712
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618
1-(3-aminobutyl)-3,3-diethylpyrrolidine-2,5-dione
CID 63251727

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide (CID 55033428) is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The canonical SMILES for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide is CCC1(CC)CC(=O)N(C(C)CC(N)=S)C1=O.
What is the InChIKey of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
The InChIKey is ZALPRTOHYUNONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-12(5-2)7-10(15)14(11(12)16)8(3)6-9(13)17/h8H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide?
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide has a molecular weight of 256.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide is sourced from PubChem (CID 55033428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).