2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide

C14H19N3O2S — CID 63336504

IUPAC2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C14H19N3O2S/c15-13(20)10-16-6-8-17(9-7-16)14(18)11-19-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,20)
InChIKeyNIXJOLBZLFGASG-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.50
Rot. Bonds5

About 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide

2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336504) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
PubChem CID63336504
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C14H19N3O2S/c15-13(20)10-16-6-8-17(9-7-16)14(18)11-19-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,20)
InChIKeyNIXJOLBZLFGASG-UHFFFAOYSA-N
XLogP0.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-(4-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110359047
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzamide
CID 38858953
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
CID 43521222
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide (CID 63336504) is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide?
The InChIKey is NIXJOLBZLFGASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c15-13(20)10-16-6-8-17(9-7-16)14(18)11-19-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,15,20).
What are the key properties of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide has a molecular weight of 293.39 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).