4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine

C15H13FN2S — CID 171432469

IUPAC4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
SMILESCCCc1ccc(-c2cnc(N=C=S)cc2F)cc1
InChIInChI=1S/C15H13FN2S/c1-2-3-11-4-6-12(7-5-11)13-9-17-15(18-10-19)8-14(13)16/h4-9H,2-3H2,1H3
InChIKeyHMMOHQAAJLMGBH-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.57
Rot. Bonds4

About 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine

4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine (PubChem CID 171432469) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine.

Molecular Properties

Compound Name4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
PubChem CID171432469
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
SMILESCCCc1ccc(-c2cnc(N=C=S)cc2F)cc1
InChIInChI=1S/C15H13FN2S/c1-2-3-11-4-6-12(7-5-11)13-9-17-15(18-10-19)8-14(13)16/h4-9H,2-3H2,1H3
InChIKeyHMMOHQAAJLMGBH-UHFFFAOYSA-N
XLogP4.57
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.57
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

5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
CID 171432502
4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
CID 164526564
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
CID 88866150
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
1-[4-(4-ethylphenyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392350
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
2-fluoro-4-iodo-1-(4-propylphenyl)benzene
CID 150911795

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine?
The IUPAC name of 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine (CID 171432469) is 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine.
What is the SMILES notation for 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine?
The canonical SMILES for 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine is CCCc1ccc(-c2cnc(N=C=S)cc2F)cc1.
What is the InChIKey of 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine?
The InChIKey is HMMOHQAAJLMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-2-3-11-4-6-12(7-5-11)13-9-17-15(18-10-19)8-14(13)16/h4-9H,2-3H2,1H3.
What are the key properties of 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine?
4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine has a molecular weight of 272.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine is sourced from PubChem (CID 171432469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).