5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide

C15H16FN3OS — CID 80511471

IUPAC5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide
SMILESCCc1nnc(Oc2ccccc2F)c(C(N)=S)c1CC
InChIInChI=1S/C15H16FN3OS/c1-3-9-11(4-2)18-19-15(13(9)14(17)21)20-12-8-6-5-7-10(12)16/h5-8H,3-4H2,1-2H3,(H2,17,21)
InChIKeyKAMMJWWKJUHTFY-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.17
Rot. Bonds5

About 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide

5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide (PubChem CID 80511471) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide
PubChem CID80511471
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide
SMILESCCc1nnc(Oc2ccccc2F)c(C(N)=S)c1CC
InChIInChI=1S/C15H16FN3OS/c1-3-9-11(4-2)18-19-15(13(9)14(17)21)20-12-8-6-5-7-10(12)16/h5-8H,3-4H2,1-2H3,(H2,17,21)
InChIKeyKAMMJWWKJUHTFY-UHFFFAOYSA-N
XLogP3.17
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide (CID 80511471) is 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide is CCc1nnc(Oc2ccccc2F)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide?
The InChIKey is KAMMJWWKJUHTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-3-9-11(4-2)18-19-15(13(9)14(17)21)20-12-8-6-5-7-10(12)16/h5-8H,3-4H2,1-2H3,(H2,17,21).
What are the key properties of 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide?
5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide has a molecular weight of 305.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2-fluorophenoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).