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

C9H13N3O3S — CID 66069349

IUPAC3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)CC(N)=S
InChIInChI=1S/C9H13N3O3S/c1-2-5-9(15)11-7(13)4-12(5)8(14)3-6(10)16/h5H,2-4H2,1H3,(H2,10,16)(H,11,13,15)
InChIKeyYXEVTSKPLAMXLK-UHFFFAOYSA-N
MW243.29 g/mol
LogP-1.07
Rot. Bonds3

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

3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 66069349) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
PubChem CID66069349
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)CC(N)=S
InChIInChI=1S/C9H13N3O3S/c1-2-5-9(15)11-7(13)4-12(5)8(14)3-6(10)16/h5H,2-4H2,1H3,(H2,10,16)(H,11,13,15)
InChIKeyYXEVTSKPLAMXLK-UHFFFAOYSA-N
XLogP-1.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide
CID 66069159
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-[2-(1-aminocyclobutyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 79854148
4-[2-(cyclopentylamino)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067412
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
CID 116509235
4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067758
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66067254
4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067315

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide (CID 66069349) is 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide is CCC1C(=O)NC(=O)CN1C(=O)CC(N)=S.
What is the InChIKey of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is YXEVTSKPLAMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-5-9(15)11-7(13)4-12(5)8(14)3-6(10)16/h5H,2-4H2,1H3,(H2,10,16)(H,11,13,15).
What are the key properties of 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide?
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 243.29 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 66069349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).