5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine

C19H19FN2O2S — CID 146236590

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine
SMILESCOc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C19H19FN2O2S/c1-12(24-16-8-15(9-16)22-11-25)18-5-3-14(10-21-18)13-4-6-19(23-2)17(20)7-13/h3-7,10,12,15-16H,8-9H2,1-2H3
InChIKeySZIWDSAIAPEYJJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.61
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine

5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine (PubChem CID 146236590) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine
PubChem CID146236590
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine
SMILESCOc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C19H19FN2O2S/c1-12(24-16-8-15(9-16)22-11-25)18-5-3-14(10-21-18)13-4-6-19(23-2)17(20)7-13/h3-7,10,12,15-16H,8-9H2,1-2H3
InChIKeySZIWDSAIAPEYJJ-UHFFFAOYSA-N
XLogP4.61
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine (CID 146236590) is 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine is COc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine?
The InChIKey is SZIWDSAIAPEYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12(24-16-8-15(9-16)22-11-25)18-5-3-14(10-21-18)13-4-6-19(23-2)17(20)7-13/h3-7,10,12,15-16H,8-9H2,1-2H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine?
5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine has a molecular weight of 358.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]pyridine is sourced from PubChem (CID 146236590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).