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

C10H17N3O3S — CID 4890888

IUPACmethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCNC(=S)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C10H17N3O3S/c1-3-11-10(17)13-5-4-12-9(15)7(13)6-8(14)16-2/h7H,3-6H2,1-2H3,(H,11,17)(H,12,15)
InChIKeyQSSNCMTXNDYJBG-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.76
Rot. Bonds3

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

methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4890888) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4890888
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Namemethyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCNC(=S)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C10H17N3O3S/c1-3-11-10(17)13-5-4-12-9(15)7(13)6-8(14)16-2/h7H,3-6H2,1-2H3,(H,11,17)(H,12,15)
InChIKeyQSSNCMTXNDYJBG-UHFFFAOYSA-N
XLogP-0.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.76
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 methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 4890888) is methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCNC(=S)N1CCNC(=O)C1CC(=O)OC.
What is the InChIKey of methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is QSSNCMTXNDYJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-3-11-10(17)13-5-4-12-9(15)7(13)6-8(14)16-2/h7H,3-6H2,1-2H3,(H,11,17)(H,12,15).
What are the key properties of methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 259.33 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(ethylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4890888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).