2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide

C13H15N3O3S — CID 82346944

IUPAC2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
SMILESCOc1ccccc1N1CC(=O)N(CC(N)=S)C(=O)C1
InChIInChI=1S/C13H15N3O3S/c1-19-10-5-3-2-4-9(10)15-7-12(17)16(6-11(14)20)13(18)8-15/h2-5H,6-8H2,1H3,(H2,14,20)
InChIKeyWURBQNSYTLKTIY-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.16
Rot. Bonds4

About 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide

2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide (PubChem CID 82346944) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
PubChem CID82346944
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
SMILESCOc1ccccc1N1CC(=O)N(CC(N)=S)C(=O)C1
InChIInChI=1S/C13H15N3O3S/c1-19-10-5-3-2-4-9(10)15-7-12(17)16(6-11(14)20)13(18)8-15/h2-5H,6-8H2,1H3,(H2,14,20)
InChIKeyWURBQNSYTLKTIY-UHFFFAOYSA-N
XLogP0.16
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346597
4-(2-methoxyphenyl)morpholine-2,6-dione
CID 63779029
3-[4-(2-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60915055
2-(3-methoxy-2-oxo-1-pyridinyl)ethanethioamide
CID 82151240
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 62901603
2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
CID 63336323
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
3-benzhydrylidene-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione;hydrate;dihydrochloride
CID 163342817
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide (CID 82346944) is 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide is COc1ccccc1N1CC(=O)N(CC(N)=S)C(=O)C1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The InChIKey is WURBQNSYTLKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-19-10-5-3-2-4-9(10)15-7-12(17)16(6-11(14)20)13(18)8-15/h2-5H,6-8H2,1H3,(H2,14,20).
What are the key properties of 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide has a molecular weight of 293.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide is sourced from PubChem (CID 82346944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).