2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene

C24H22FNS — CID 88866150

IUPAC2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
SMILESCCCc1ccc(C(C)c2ccc(-c3ccc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H22FNS/c1-3-4-18-5-7-19(8-6-18)17(2)20-9-11-21(12-10-20)23-14-13-22(26-16-27)15-24(23)25/h5-15,17H,3-4H2,1-2H3
InChIKeyNHWPKWFXNVGDSA-UHFFFAOYSA-N
MW375.51 g/mol
LogP7.33
Rot. Bonds6

About 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene

2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene (PubChem CID 88866150) has the molecular formula C24H22FNS and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
PubChem CID88866150
Molecular FormulaC24H22FNS
Molecular Weight375.51 g/mol
Exact Mass375.15
IUPAC Name2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
SMILESCCCc1ccc(C(C)c2ccc(-c3ccc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H22FNS/c1-3-4-18-5-7-19(8-6-18)17(2)20-9-11-21(12-10-20)23-14-13-22(26-16-27)15-24(23)25/h5-15,17H,3-4H2,1-2H3
InChIKeyNHWPKWFXNVGDSA-UHFFFAOYSA-N
XLogP7.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 57.33
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'}

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Related Compounds

4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
CID 171432469
1,3-difluoro-5-propyl-2-[1-[4-(4-propylphenyl)phenyl]ethyl]benzene
CID 123597493
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506
2-fluoro-4-iodo-1-(4-propylphenyl)benzene
CID 150911795
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
CID 90725118
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
CID 154936484
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene?
The IUPAC name of 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene (CID 88866150) is 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene is CCCc1ccc(C(C)c2ccc(-c3ccc(N=C=S)cc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene?
The InChIKey is NHWPKWFXNVGDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNS/c1-3-4-18-5-7-19(8-6-18)17(2)20-9-11-21(12-10-20)23-14-13-22(26-16-27)15-24(23)25/h5-15,17H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene?
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene has a molecular weight of 375.51 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 88866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).