4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

C13H16N4O2S — CID 63881918

IUPAC4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCN1CCN(Cc2ccnc(C(N)=S)c2)C(=O)C1=O
InChIInChI=1S/C13H16N4O2S/c1-2-16-5-6-17(13(19)12(16)18)8-9-3-4-15-10(7-9)11(14)20/h3-4,7H,2,5-6,8H2,1H3,(H2,14,20)
InChIKeyWPUDRKDDAHRXGZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.09
Rot. Bonds4

About 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63881918) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63881918
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCN1CCN(Cc2ccnc(C(N)=S)c2)C(=O)C1=O
InChIInChI=1S/C13H16N4O2S/c1-2-16-5-6-17(13(19)12(16)18)8-9-3-4-15-10(7-9)11(14)20/h3-4,7H,2,5-6,8H2,1H3,(H2,14,20)
InChIKeyWPUDRKDDAHRXGZ-UHFFFAOYSA-N
XLogP-0.09
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-4-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
CID 62465068
4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63882107
4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 104511923
4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63883086
4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 79506838
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63880930
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
CID 63883270
4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide
CID 63882507
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067353
4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63881137
4-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63883468

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (CID 63881918) is 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is CCN1CCN(Cc2ccnc(C(N)=S)c2)C(=O)C1=O.
What is the InChIKey of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is WPUDRKDDAHRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-16-5-6-17(13(19)12(16)18)8-9-3-4-15-10(7-9)11(14)20/h3-4,7H,2,5-6,8H2,1H3,(H2,14,20).
What are the key properties of 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 292.36 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).