4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide

C12H21N3O2S — CID 66069276

IUPAC4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCCC1C(=O)NC(=O)CN1CCC(C)(C)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-4-8-10(17)14-9(16)7-15(8)6-5-12(2,3)11(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,16,17)
InChIKeyNOKIXFXMXFCDBY-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.43
Rot. Bonds5

About 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide

4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 66069276) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
PubChem CID66069276
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCCC1C(=O)NC(=O)CN1CCC(C)(C)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-4-8-10(17)14-9(16)7-15(8)6-5-12(2,3)11(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,16,17)
InChIKeyNOKIXFXMXFCDBY-UHFFFAOYSA-N
XLogP0.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66084496
5-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylpentanenitrile
CID 66067149
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetohydrazide
CID 66069169
4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
CID 66069831
N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide
CID 66069159
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-(3-azidopropyl)-3-ethylpiperazine-2,6-dione
CID 66069154
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
CID 66067150
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481983
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067734
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 66069151

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide (CID 66069276) is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide is CCC1C(=O)NC(=O)CN1CCC(C)(C)C(N)=S.
What is the InChIKey of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is NOKIXFXMXFCDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-8-10(17)14-9(16)7-15(8)6-5-12(2,3)11(13)18/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,16,17).
What are the key properties of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 271.39 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 66069276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).