3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine

C25H21FN2S — CID 171432913

IUPAC3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine
SMILESCCC(C)Cc1ccc(-c2ccc(C#Cc3ncc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C25H21FN2S/c1-3-18(2)14-20-6-11-22(12-7-20)21-9-4-19(5-10-21)8-13-25-24(26)15-23(16-27-25)28-17-29/h4-7,9-12,15-16,18H,3,14H2,1-2H3
InChIKeyUUHMFIDGALBSKE-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.61
Rot. Bonds5

About 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine

3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine (PubChem CID 171432913) has the molecular formula C25H21FN2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine
PubChem CID171432913
Molecular FormulaC25H21FN2S
Molecular Weight400.52 g/mol
Exact Mass400.14
IUPAC Name3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine
SMILESCCC(C)Cc1ccc(-c2ccc(C#Cc3ncc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C25H21FN2S/c1-3-18(2)14-20-6-11-22(12-7-20)21-9-4-19(5-10-21)8-13-25-24(26)15-23(16-27-25)28-17-29/h4-7,9-12,15-16,18H,3,14H2,1-2H3
InChIKeyUUHMFIDGALBSKE-UHFFFAOYSA-N
XLogP6.61
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.61
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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Related Compounds

3-fluoro-5-isothiocyanato-2-[4-[2-[4-(2-methylbutyl)phenyl]ethynyl]phenyl]pyrazine
CID 164526552
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
CID 171432912
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine
CID 91807418
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
1-[3,3-bis(4-fluorophenyl)prop-1-ynyl]-4-[4-[(2R)-2-methylbutyl]phenyl]benzene
CID 143114534
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine?
The IUPAC name of 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine (CID 171432913) is 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine is CCC(C)Cc1ccc(-c2ccc(C#Cc3ncc(N=C=S)cc3F)cc2)cc1.
What is the InChIKey of 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine?
The InChIKey is UUHMFIDGALBSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2S/c1-3-18(2)14-20-6-11-22(12-7-20)21-9-4-19(5-10-21)8-13-25-24(26)15-23(16-27-25)28-17-29/h4-7,9-12,15-16,18H,3,14H2,1-2H3.
What are the key properties of 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine?
3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine has a molecular weight of 400.52 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 171432913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).