5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine

C20H15FN2S — CID 171432502

IUPAC5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
SMILESCCc1ccc(-c2ccc(-c3cnc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C20H15FN2S/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-22-20(23-13-24)11-19(18)21/h3-12H,2H2,1H3
InChIKeyPRVWPQANOQAFKK-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.85
Rot. Bonds4

About 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine

5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine (PubChem CID 171432502) has the molecular formula C20H15FN2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine.

Molecular Properties

Compound Name5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
PubChem CID171432502
Molecular FormulaC20H15FN2S
Molecular Weight334.42 g/mol
Exact Mass334.09
IUPAC Name5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
SMILESCCc1ccc(-c2ccc(-c3cnc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C20H15FN2S/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-22-20(23-13-24)11-19(18)21/h3-12H,2H2,1H3
InChIKeyPRVWPQANOQAFKK-UHFFFAOYSA-N
XLogP5.85
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
CID 171432469
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392350
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
CID 164526564
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene
CID 58807422
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
CID 88866150
4-(4-ethylphenyl)-1-(4-ethynylphenyl)-2-fluorobenzene
CID 140891747

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine?
The IUPAC name of 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine (CID 171432502) is 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine.
What is the SMILES notation for 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine?
The canonical SMILES for 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine is CCc1ccc(-c2ccc(-c3cnc(N=C=S)cc3F)cc2)cc1.
What is the InChIKey of 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine?
The InChIKey is PRVWPQANOQAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-22-20(23-13-24)11-19(18)21/h3-12H,2H2,1H3.
What are the key properties of 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine?
5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine has a molecular weight of 334.42 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine is sourced from PubChem (CID 171432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).