5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide

C14H17N5S — CID 80510897

IUPAC5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(Nc2cccnc2)c(C(N)=S)c1CC
InChIInChI=1S/C14H17N5S/c1-3-10-11(4-2)18-19-14(12(10)13(15)20)17-9-6-5-7-16-8-9/h5-8H,3-4H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyWFNSEUAZNFDSBJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.37
Rot. Bonds5

About 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide (PubChem CID 80510897) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide
PubChem CID80510897
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(Nc2cccnc2)c(C(N)=S)c1CC
InChIInChI=1S/C14H17N5S/c1-3-10-11(4-2)18-19-14(12(10)13(15)20)17-9-6-5-7-16-8-9/h5-8H,3-4H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyWFNSEUAZNFDSBJ-UHFFFAOYSA-N
XLogP2.37
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.37
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-(pyridin-3-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide (CID 80510897) is 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide is CCc1nnc(Nc2cccnc2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide?
The InChIKey is WFNSEUAZNFDSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-3-10-11(4-2)18-19-14(12(10)13(15)20)17-9-6-5-7-16-8-9/h5-8H,3-4H2,1-2H3,(H2,15,20)(H,17,19).
What are the key properties of 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80510897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).