4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one

C11H18BrN3OS — CID 114442028

IUPAC4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC(C)SC)c(Br)c1=O
InChIInChI=1S/C11H18BrN3OS/c1-4-5-15-11(16)10(12)9(7-14-15)13-6-8(2)17-3/h7-8,13H,4-6H2,1-3H3
InChIKeyWEUQOVDGTPOXDW-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.58
Rot. Bonds6

About 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one

4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one (PubChem CID 114442028) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
PubChem CID114442028
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC(C)SC)c(Br)c1=O
InChIInChI=1S/C11H18BrN3OS/c1-4-5-15-11(16)10(12)9(7-14-15)13-6-8(2)17-3/h7-8,13H,4-6H2,1-3H3
InChIKeyWEUQOVDGTPOXDW-UHFFFAOYSA-N
XLogP2.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

4-bromo-5-(2-ethoxypropylamino)-2-propylpyridazin-3-one
CID 114442219
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one
CID 114156177
4-bromo-5-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-propylpyridazin-3-one
CID 106435813
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
CID 114187896
4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
CID 106115681
4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one (CID 114442028) is 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one is CCCn1ncc(NCC(C)SC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one?
The InChIKey is WEUQOVDGTPOXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-4-5-15-11(16)10(12)9(7-14-15)13-6-8(2)17-3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one?
4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one has a molecular weight of 320.26 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one is sourced from PubChem (CID 114442028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).