[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate

C24H14F2N2S2 — CID 20588892

IUPAC[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(N=C=S)c(F)c3)cc2)cc1F
InChIInChI=1S/C24H14F2N2S2/c25-21-13-19(9-11-23(21)28-16-29)7-5-17-1-3-18(4-2-17)6-8-20-10-12-24(30-15-27)22(26)14-20/h1-14H/b7-5+,8-6+
InChIKeyKFBBCLDCKWKLHV-KQQUZDAGSA-N
MW432.52 g/mol
LogP7.61
Rot. Bonds6

About [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate

[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate (PubChem CID 20588892) has the molecular formula C24H14F2N2S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate
PubChem CID20588892
Molecular FormulaC24H14F2N2S2
Molecular Weight432.52 g/mol
Exact Mass432.06
IUPAC Name[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(N=C=S)c(F)c3)cc2)cc1F
InChIInChI=1S/C24H14F2N2S2/c25-21-13-19(9-11-23(21)28-16-29)7-5-17-1-3-18(4-2-17)6-8-20-10-12-24(30-15-27)22(26)14-20/h1-14H/b7-5+,8-6+
InChIKeyKFBBCLDCKWKLHV-KQQUZDAGSA-N
XLogP7.61
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate?
The IUPAC name of [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate (CID 20588892) is [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate.
What is the SMILES notation for [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate?
The canonical SMILES for [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate is N#CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(N=C=S)c(F)c3)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate?
The InChIKey is KFBBCLDCKWKLHV-KQQUZDAGSA-N. The full InChI is InChI=1S/C24H14F2N2S2/c25-21-13-19(9-11-23(21)28-16-29)7-5-17-1-3-18(4-2-17)6-8-20-10-12-24(30-15-27)22(26)14-20/h1-14H/b7-5+,8-6+.
What are the key properties of [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate?
[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate has a molecular weight of 432.52 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate is sourced from PubChem (CID 20588892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).