2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one

C19H25FN2OS — CID 22358062

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2F)cc1
InChIInChI=1S/C19H25FN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChIKeyUVEQUQCDRQITMM-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.73
Rot. Bonds3

About 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one (PubChem CID 22358062) has the molecular formula C19H25FN2OS and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one
PubChem CID22358062
Molecular FormulaC19H25FN2OS
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2F)cc1
InChIInChI=1S/C19H25FN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChIKeyUVEQUQCDRQITMM-UHFFFAOYSA-N
XLogP4.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyridaben
CID 91754
2-t-butyl-5-(p-t-butylbenzylthio)-4-methyl-3(2H)-pyridazinone
CID 13825121
2-tert-butyl-4-fluoromethyl-5-(4-tert-butylbenzyl)thio-3(2H)-pyridazinone
CID 24864282
2-Tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one
CID 134137390
2-Tert-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 13648703
2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807200
2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 19807206
2-Tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
CID 56976355
2-tert.-butyl-4-chloro-5-[4-(2-chloro-3,3,3-trifluoro-prop-1-enyl)-benzyl-thio]-3(2H)-pyridazinone
CID 57099041
2-Tert-butyl-4-chloro-5-[[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 57166116
2-Tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 57274060
5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 59678635

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one (CID 22358062) is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one is CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2F)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one?
The InChIKey is UVEQUQCDRQITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one has a molecular weight of 348.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoropyridazin-3-one is sourced from PubChem (CID 22358062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).