5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene

C23H15F2NS — CID 171752430

IUPAC5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
SMILESCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C23H15F2NS/c1-2-16-13-22(24)21(23(25)14-16)12-5-17-3-6-18(7-4-17)19-8-10-20(11-9-19)26-15-27/h3-4,6-11,13-14H,2H2,1H3
InChIKeyNBRABNULLMLFHS-UHFFFAOYSA-N
MW375.44 g/mol
LogP6.33
Rot. Bonds3

About 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene

5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene (PubChem CID 171752430) has the molecular formula C23H15F2NS and a molecular weight of 375.44 g/mol. Its IUPAC name is 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
PubChem CID171752430
Molecular FormulaC23H15F2NS
Molecular Weight375.44 g/mol
Exact Mass375.09
IUPAC Name5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
SMILESCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C23H15F2NS/c1-2-16-13-22(24)21(23(25)14-16)12-5-17-3-6-18(7-4-17)19-8-10-20(11-9-19)26-15-27/h3-4,6-11,13-14H,2H2,1H3
InChIKeyNBRABNULLMLFHS-UHFFFAOYSA-N
XLogP6.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
CID 135130201
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767967
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948683
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The IUPAC name of 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene (CID 171752430) is 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene is CCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1.
What is the InChIKey of 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The InChIKey is NBRABNULLMLFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NS/c1-2-16-13-22(24)21(23(25)14-16)12-5-17-3-6-18(7-4-17)19-8-10-20(11-9-19)26-15-27/h3-4,6-11,13-14H,2H2,1H3.
What are the key properties of 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene has a molecular weight of 375.44 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 171752430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).