2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide

C12H16N4OS — CID 63604908

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H16N4OS/c1-2-9-12(17)15-5-6-16(9)10-7-8(11(13)18)3-4-14-10/h3-4,7,9H,2,5-6H2,1H3,(H2,13,18)(H,15,17)
InChIKeyNHPHAQAPVVZDGX-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.43
Rot. Bonds3

About 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide

2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide (PubChem CID 63604908) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
PubChem CID63604908
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H16N4OS/c1-2-9-12(17)15-5-6-16(9)10-7-8(11(13)18)3-4-14-10/h3-4,7,9H,2,5-6H2,1H3,(H2,13,18)(H,15,17)
InChIKeyNHPHAQAPVVZDGX-UHFFFAOYSA-N
XLogP0.43
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
CID 107547470
5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 113320934
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
3-ethyl-4-[6-(methylamino)pyrimidin-4-yl]piperazin-2-one
CID 80833683
4-(6-ethoxypyrimidin-4-yl)-3-ethylpiperazin-2-one
CID 133490439
2-amino-5-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 63604254
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
CID 136586988
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
4-(6,7-dichloroquinoxalin-2-yl)-3-ethylpiperazin-2-one
CID 167888729

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide (CID 63604908) is 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide is CCC1C(=O)NCCN1c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide?
The InChIKey is NHPHAQAPVVZDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-2-9-12(17)15-5-6-16(9)10-7-8(11(13)18)3-4-14-10/h3-4,7,9H,2,5-6H2,1H3,(H2,13,18)(H,15,17).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide?
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 63604908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).