4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one

C9H14BrN3OS — CID 114438281

IUPAC4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one
SMILESCCn1ncc(NCCSC)c(Br)c1=O
InChIInChI=1S/C9H14BrN3OS/c1-3-13-9(14)8(10)7(6-12-13)11-4-5-15-2/h6,11H,3-5H2,1-2H3
InChIKeyCCRRNHYCFINKRQ-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.80
Rot. Bonds5

About 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one

4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one (PubChem CID 114438281) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one
PubChem CID114438281
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one
SMILESCCn1ncc(NCCSC)c(Br)c1=O
InChIInChI=1S/C9H14BrN3OS/c1-3-13-9(14)8(10)7(6-12-13)11-4-5-15-2/h6,11H,3-5H2,1-2H3
InChIKeyCCRRNHYCFINKRQ-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one (CID 114438281) is 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one is CCn1ncc(NCCSC)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one?
The InChIKey is CCRRNHYCFINKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-3-13-9(14)8(10)7(6-12-13)11-4-5-15-2/h6,11H,3-5H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one?
4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one has a molecular weight of 292.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-(2-methylsulfanylethylamino)pyridazin-3-one is sourced from PubChem (CID 114438281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).