ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C11H19N3O3S — CID 2969027

IUPACethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCNC(=S)N1CCNC(=O)C1CC(=O)OCC
InChIInChI=1S/C11H19N3O3S/c1-3-12-11(18)14-6-5-13-10(16)8(14)7-9(15)17-4-2/h8H,3-7H2,1-2H3,(H,12,18)(H,13,16)
InChIKeyYXGSZVLXPWPADL-UHFFFAOYSA-N
MW273.36 g/mol
LogP-0.37
Rot. Bonds4

About ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 2969027) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID2969027
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Nameethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCNC(=S)N1CCNC(=O)C1CC(=O)OCC
InChIInChI=1S/C11H19N3O3S/c1-3-12-11(18)14-6-5-13-10(16)8(14)7-9(15)17-4-2/h8H,3-7H2,1-2H3,(H,12,18)(H,13,16)
InChIKeyYXGSZVLXPWPADL-UHFFFAOYSA-N
XLogP-0.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 2969027) is ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCNC(=S)N1CCNC(=O)C1CC(=O)OCC.
What is the InChIKey of ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is YXGSZVLXPWPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-12-11(18)14-6-5-13-10(16)8(14)7-9(15)17-4-2/h8H,3-7H2,1-2H3,(H,12,18)(H,13,16).
What are the key properties of ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 273.36 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2969027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).