3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide

C9H13N3O3S — CID 66074634

IUPAC3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CC(N)=S
InChIInChI=1S/C9H13N3O3S/c1-9(2)8(15)11-6(13)4-12(9)7(14)3-5(10)16/h3-4H2,1-2H3,(H2,10,16)(H,11,13,15)
InChIKeyYLLCYUDGMDDIRU-UHFFFAOYSA-N
MW243.29 g/mol
LogP-1.07
Rot. Bonds2

About 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide

3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 66074634) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
PubChem CID66074634
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CC(N)=S
InChIInChI=1S/C9H13N3O3S/c1-9(2)8(15)11-6(13)4-12(9)7(14)3-5(10)16/h3-4H2,1-2H3,(H2,10,16)(H,11,13,15)
InChIKeyYLLCYUDGMDDIRU-UHFFFAOYSA-N
XLogP-1.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-1.07
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-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
CID 66074617
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
3,3-dimethyl-4-(2-propan-2-yloxyacetyl)piperazine-2,6-dione
CID 112603296
4-[2-(5-amino-2-oxo-1-pyridinyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075105
4-[2-(4-bromophenyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074596
2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide
CID 116509226
2,2-dimethyl-3,5-dioxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 113463021
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
4-(3-amino-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073778
4-[2-(3-aminocyclohexyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069032
4-[2-(4-methoxyphenyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074178

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide (CID 66074634) is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide is CC1(C)C(=O)NC(=O)CN1C(=O)CC(N)=S.
What is the InChIKey of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is YLLCYUDGMDDIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2)8(15)11-6(13)4-12(9)7(14)3-5(10)16/h3-4H2,1-2H3,(H2,10,16)(H,11,13,15).
What are the key properties of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 243.29 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 66074634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).