1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one

C18H16N4OS — CID 4264843

IUPAC1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESC=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C18H16N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h3-11H,1,12H2,2H3
InChIKeyQSKWJKMGWQGQFN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.28
Rot. Bonds5

About 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one

1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one (PubChem CID 4264843) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one
PubChem CID4264843
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESC=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C18H16N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h3-11H,1,12H2,2H3
InChIKeyQSKWJKMGWQGQFN-UHFFFAOYSA-N
XLogP3.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[2-(methylsulfanyl)-4-pyrimidinyl]-4(1H)-pyridazinone
CID 1484996
3-{2-[(3-chlorobenzyl)sulfanyl]-4-pyrimidinyl}-1-(4-methylphenyl)-4(1H)-pyridazinone
CID 1484999
3-[2-(ethylsulfanyl)-4-pyrimidinyl]-1-(4-methylphenyl)-4(1H)-pyridazinone
CID 1485000
1-(4-methylphenyl)-3-[2-(2-propynylsulfanyl)-4-pyrimidinyl]-4(1H)-pyridazinone
CID 3849148
3-(2-Tert-butylpyrimidin-4-yl)-1-(4-fluorophenyl)pyridazin-4-one
CID 2745057
N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylthio)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine
CID 135460577
1-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2100427
1-(4-Fluorophenyl)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyridazin-4-one
CID 2744387
3-(4-Methylpyrimidin-2-yl)sulanyl-1-phenylprop-2-en-1-one
CID 2825785
3,3-Dimethyl-1-(4-phenylpyrimidin-2-yl)sulfanylbutan-2-one
CID 172464901
1-(4-Fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one
CID 2744384
2-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2950462

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The IUPAC name of 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one (CID 4264843) is 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one is C=CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The InChIKey is QSKWJKMGWQGQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h3-11H,1,12H2,2H3.
What are the key properties of 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one?
1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one has a molecular weight of 336.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-prop-2-enylsulfanylpyrimidin-4-yl)pyridazin-4-one is sourced from PubChem (CID 4264843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).