5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide

C13H19N5OS — CID 80512275

IUPAC5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCNC(=O)C2)c(C(N)=S)c1CC
InChIInChI=1S/C13H19N5OS/c1-3-8-9(4-2)16-17-13(11(8)12(14)20)18-6-5-15-10(19)7-18/h3-7H2,1-2H3,(H2,14,20)(H,15,19)
InChIKeyNXLVWYCNZLYDQU-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.17
Rot. Bonds4

About 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide

5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide (PubChem CID 80512275) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
PubChem CID80512275
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCNC(=O)C2)c(C(N)=S)c1CC
InChIInChI=1S/C13H19N5OS/c1-3-8-9(4-2)16-17-13(11(8)12(14)20)18-6-5-15-10(19)7-18/h3-7H2,1-2H3,(H2,14,20)(H,15,19)
InChIKeyNXLVWYCNZLYDQU-UHFFFAOYSA-N
XLogP0.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide (CID 80512275) is 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide is CCc1nnc(N2CCNC(=O)C2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
The InChIKey is NXLVWYCNZLYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-3-8-9(4-2)16-17-13(11(8)12(14)20)18-6-5-15-10(19)7-18/h3-7H2,1-2H3,(H2,14,20)(H,15,19).
What are the key properties of 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide?
5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide has a molecular weight of 293.40 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).