2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide

C13H16N2O2S — CID 43369803

IUPAC2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C13H16N2O2S/c14-12(18)9-17-11-5-3-4-10(8-11)15-7-2-1-6-13(15)16/h3-5,8H,1-2,6-7,9H2,(H2,14,18)
InChIKeyILFKAOYPJJLWCR-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.87
Rot. Bonds4

About 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide

2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide (PubChem CID 43369803) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
PubChem CID43369803
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C13H16N2O2S/c14-12(18)9-17-11-5-3-4-10(8-11)15-7-2-1-6-13(15)16/h3-5,8H,1-2,6-7,9H2,(H2,14,18)
InChIKeyILFKAOYPJJLWCR-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 47014571
N-(2-hydroxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78823345
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
CID 142760205
N-cyclooctyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18106196
4-[3-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43665961
N-[2-(aminomethyl)cyclopentyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide;hydrochloride
CID 119602651
methyl 2,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoate
CID 79620550
2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 60792991
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide
CID 43369819
N-[(4-ethylphenyl)methyl]-N-methyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18097963
N-(3-aminobutyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 119496961
3-[[2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675926

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide (CID 43369803) is 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide is NC(=S)COc1cccc(N2CCCCC2=O)c1.
What is the InChIKey of 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide?
The InChIKey is ILFKAOYPJJLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-12(18)9-17-11-5-3-4-10(8-11)15-7-2-1-6-13(15)16/h3-5,8H,1-2,6-7,9H2,(H2,14,18).
What are the key properties of 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide?
2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide has a molecular weight of 264.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 43369803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).