5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide

C12H16N4OS — CID 113320934

IUPAC5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
SMILESCCC1C(=O)NCCN1c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H16N4OS/c1-2-10-12(17)14-5-6-16(10)8-3-4-9(11(13)18)15-7-8/h3-4,7,10H,2,5-6H2,1H3,(H2,13,18)(H,14,17)
InChIKeyJBEDDFIGYZZLAC-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.43
Rot. Bonds3

About 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide

5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide (PubChem CID 113320934) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
PubChem CID113320934
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
SMILESCCC1C(=O)NCCN1c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H16N4OS/c1-2-10-12(17)14-5-6-16(10)8-3-4-9(11(13)18)15-7-8/h3-4,7,10H,2,5-6H2,1H3,(H2,13,18)(H,14,17)
InChIKeyJBEDDFIGYZZLAC-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
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63604908
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
2-amino-5-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 63604254
4-(6-acetyl-3-pyridinyl)-3-methylpiperazin-2-one
CID 83118479
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-ethylpiperazin-2-one
CID 63602619
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-(6,7-dichloroquinoxalin-2-yl)-3-ethylpiperazin-2-one
CID 167888729

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide (CID 113320934) is 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide is CCC1C(=O)NCCN1c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The InChIKey is JBEDDFIGYZZLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-2-10-12(17)14-5-6-16(10)8-3-4-9(11(13)18)15-7-8/h3-4,7,10H,2,5-6H2,1H3,(H2,13,18)(H,14,17).
What are the key properties of 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-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 5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 113320934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).