2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene

C22H18FNS — CID 163576043

IUPAC2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
SMILESCc1ccc(CCc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C22H18FNS/c1-16-2-6-20(22(23)14-16)9-5-17-3-7-18(8-4-17)19-10-12-21(13-11-19)24-15-25/h2-4,6-8,10-14H,5,9H2,1H3
InChIKeyGDODMGFLNIBCHO-UHFFFAOYSA-N
MW347.46 g/mol
LogP6.32
Rot. Bonds5

About 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene

2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene (PubChem CID 163576043) has the molecular formula C22H18FNS and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
PubChem CID163576043
Molecular FormulaC22H18FNS
Molecular Weight347.46 g/mol
Exact Mass347.11
IUPAC Name2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
SMILESCc1ccc(CCc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C22H18FNS/c1-16-2-6-20(22(23)14-16)9-5-17-3-7-18(8-4-17)19-10-12-21(13-11-19)24-15-25/h2-4,6-8,10-14H,5,9H2,1H3
InChIKeyGDODMGFLNIBCHO-UHFFFAOYSA-N
XLogP6.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.32
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

1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
1,2-dichloro-4-[2-(2-fluoro-4-methylphenyl)ethyl]benzene
CID 164873635
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
CID 22152659
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856656
2-fluoro-4-isothiocyanato-1-(methoxymethyl)benzene
CID 170171075
2-fluoro-1-[[3-fluoro-4-[(4-methylphenyl)methyl]phenyl]methyl]-4-methylbenzene
CID 134273599
1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 89134900
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-3,5-dimethylpyrazole
CID 161390524
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
CID 88866150

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene?
The IUPAC name of 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene (CID 163576043) is 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene.
What is the SMILES notation for 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene?
The canonical SMILES for 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene is Cc1ccc(CCc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene?
The InChIKey is GDODMGFLNIBCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNS/c1-16-2-6-20(22(23)14-16)9-5-17-3-7-18(8-4-17)19-10-12-21(13-11-19)24-15-25/h2-4,6-8,10-14H,5,9H2,1H3.
What are the key properties of 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene?
2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene has a molecular weight of 347.46 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene is sourced from PubChem (CID 163576043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).