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

C11H15N5OS — CID 80511882

IUPAC3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1nnccc1C(N)=S
InChIInChI=1S/C11H15N5OS/c1-2-8-11(17)13-5-6-16(8)10-7(9(12)18)3-4-14-15-10/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17)
InChIKeyMIVWUISHALOXGY-UHFFFAOYSA-N
MW265.34 g/mol
LogP-0.17
Rot. Bonds3

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

3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide (PubChem CID 80511882) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
PubChem CID80511882
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1nnccc1C(N)=S
InChIInChI=1S/C11H15N5OS/c1-2-8-11(17)13-5-6-16(8)10-7(9(12)18)3-4-14-15-10/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17)
InChIKeyMIVWUISHALOXGY-UHFFFAOYSA-N
XLogP-0.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 113320934
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63604908
2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
CID 107547470
2-amino-5-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 63604254
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
CID 102781157
4-(6-chloro-4,5-dimethylpyridazin-3-yl)-3-ethylpiperazin-2-one
CID 55215775
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide (CID 80511882) is 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide is CCC1C(=O)NCCN1c1nnccc1C(N)=S.
What is the InChIKey of 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The InChIKey is MIVWUISHALOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-2-8-11(17)13-5-6-16(8)10-7(9(12)18)3-4-14-15-10/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17).
What are the key properties of 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide has a molecular weight of 265.34 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).