3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide

C9H15N3O2S — CID 63603860

IUPAC3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCCC1C(=O)NCCN1C(=O)CC(N)=S
InChIInChI=1S/C9H15N3O2S/c1-2-6-9(14)11-3-4-12(6)8(13)5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,11,14)
InChIKeyFEXXUNFIEUUHOL-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.60
Rot. Bonds3

About 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide

3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 63603860) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
PubChem CID63603860
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
SMILESCCC1C(=O)NCCN1C(=O)CC(N)=S
InChIInChI=1S/C9H15N3O2S/c1-2-6-9(14)11-3-4-12(6)8(13)5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,11,14)
InChIKeyFEXXUNFIEUUHOL-UHFFFAOYSA-N
XLogP-0.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005
3-ethyl-4-[2-(propan-2-ylamino)acetyl]piperazin-2-one
CID 63602812
4-(4-amino-3-methylbutanoyl)-3-ethylpiperazin-2-one
CID 81080644
4-[2-(butan-2-ylamino)acetyl]-3-ethylpiperazin-2-one
CID 63600887
2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
CID 63604392
3-ethyl-4-(3-methylpentanoyl)piperazin-2-one
CID 114875520
3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
4-[3-(cyclopropylamino)propanoyl]-3-ethylpiperazin-2-one
CID 63600881
4-(2-cyclohexylacetyl)-3-ethylpiperazin-2-one
CID 63600501
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide (CID 63603860) is 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide is CCC1C(=O)NCCN1C(=O)CC(N)=S.
What is the InChIKey of 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is FEXXUNFIEUUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-6-9(14)11-3-4-12(6)8(13)5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,11,14).
What are the key properties of 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide?
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 229.30 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 63603860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).