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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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).