2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene

C23H21F2NS2 — CID 178054517

IUPAC2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C23H21F2NS2/c1-2-3-4-5-6-19-11-12-22(28-19)17-13-20(24)23(21(25)14-17)16-7-9-18(10-8-16)26-15-27/h7-14H,2-6H2,1H3
InChIKeyAYCTWFPKMZROIX-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.22
Rot. Bonds8

About 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene

2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene (PubChem CID 178054517) has the molecular formula C23H21F2NS2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
PubChem CID178054517
Molecular FormulaC23H21F2NS2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C23H21F2NS2/c1-2-3-4-5-6-19-11-12-22(28-19)17-13-20(24)23(21(25)14-17)16-7-9-18(10-8-16)26-15-27/h7-14H,2-6H2,1H3
InChIKeyAYCTWFPKMZROIX-UHFFFAOYSA-N
XLogP8.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-pentylthiophene
CID 170655021
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene?
The IUPAC name of 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene (CID 178054517) is 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene.
What is the SMILES notation for 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene?
The canonical SMILES for 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene is CCCCCCc1ccc(-c2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1.
What is the InChIKey of 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene?
The InChIKey is AYCTWFPKMZROIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NS2/c1-2-3-4-5-6-19-11-12-22(28-19)17-13-20(24)23(21(25)14-17)16-7-9-18(10-8-16)26-15-27/h7-14H,2-6H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene?
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene has a molecular weight of 413.56 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene is sourced from PubChem (CID 178054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).