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

C11H18BrN3OS — CID 114248240

IUPAC4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
SMILESCCSCCCNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C11H18BrN3OS/c1-3-15-11(16)10(12)9(8-14-15)13-6-5-7-17-4-2/h8,13H,3-7H2,1-2H3
InChIKeyQKIQZMLANPIKMR-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.58
Rot. Bonds7

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

4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one (PubChem CID 114248240) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
PubChem CID114248240
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
SMILESCCSCCCNc1cnn(CC)c(=O)c1Br
InChIInChI=1S/C11H18BrN3OS/c1-3-15-11(16)10(12)9(8-14-15)13-6-5-7-17-4-2/h8,13H,3-7H2,1-2H3
InChIKeyQKIQZMLANPIKMR-UHFFFAOYSA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.58
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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Related Compounds

4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442599
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-2-ethyl-5-[4-[methyl(propan-2-yl)amino]butylamino]pyridazin-3-one
CID 114436674
4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
CID 114437016
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-5-(2,2-dimethylheptylamino)-2-ethylpyridazin-3-one
CID 114440344
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one (CID 114248240) is 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one is CCSCCCNc1cnn(CC)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one?
The InChIKey is QKIQZMLANPIKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-3-15-11(16)10(12)9(8-14-15)13-6-5-7-17-4-2/h8,13H,3-7H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one?
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one has a molecular weight of 320.26 g/mol, XLogP of 2.58, 7 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-(3-ethylsulfanylpropylamino)pyridazin-3-one is sourced from PubChem (CID 114248240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).