2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine

C20H19FN2S — CID 171432912

IUPAC2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cc2F)c(CC)c1
InChIInChI=1S/C20H19FN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3
InChIKeyPPUVPZDBQFDYMI-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.26
Rot. Bonds5

About 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine

2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine (PubChem CID 171432912) has the molecular formula C20H19FN2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine.

Molecular Properties

Compound Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
PubChem CID171432912
Molecular FormulaC20H19FN2S
Molecular Weight338.45 g/mol
Exact Mass338.13
IUPAC Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cc2F)c(CC)c1
InChIInChI=1S/C20H19FN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3
InChIKeyPPUVPZDBQFDYMI-UHFFFAOYSA-N
XLogP5.26
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine?
The IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine (CID 171432912) is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine.
What is the SMILES notation for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine?
The canonical SMILES for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine is CCCCc1ccc(C#Cc2ncc(N=C=S)cc2F)c(CC)c1.
What is the InChIKey of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine?
The InChIKey is PPUVPZDBQFDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3.
What are the key properties of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine?
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine has a molecular weight of 338.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine is sourced from PubChem (CID 171432912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).