1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene

C23H14F3NOS — CID 155260774

IUPAC1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
SMILESCc1cc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)ccc1N=C=S
InChIInChI=1S/C23H14F3NOS/c1-16-14-20(10-13-22(16)27-15-29)19-8-4-17(5-9-19)2-3-18-6-11-21(12-7-18)28-23(24,25)26/h4-14H,1H3
InChIKeyVKBQBVWNIIAZBJ-UHFFFAOYSA-N
MW409.43 g/mol
LogP6.69
Rot. Bonds3

About 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene

1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene (PubChem CID 155260774) has the molecular formula C23H14F3NOS and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
PubChem CID155260774
Molecular FormulaC23H14F3NOS
Molecular Weight409.43 g/mol
Exact Mass409.07
IUPAC Name1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
SMILESCc1cc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)ccc1N=C=S
InChIInChI=1S/C23H14F3NOS/c1-16-14-20(10-13-22(16)27-15-29)19-8-4-17(5-9-19)2-3-18-6-11-21(12-7-18)28-23(24,25)26/h4-14H,1H3
InChIKeyVKBQBVWNIIAZBJ-UHFFFAOYSA-N
XLogP6.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2-methyl-4-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]phenyl] thiocyanate
CID 155260926
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 158888323
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
2,4-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]phenoxy]benzene
CID 67122277
1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
CID 158165946
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
CID 164525952

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?
The IUPAC name of 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene (CID 155260774) is 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene.
What is the SMILES notation for 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?
The canonical SMILES for 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene is Cc1cc(-c2ccc(C#Cc3ccc(OC(F)(F)F)cc3)cc2)ccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?
The InChIKey is VKBQBVWNIIAZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NOS/c1-16-14-20(10-13-22(16)27-15-29)19-8-4-17(5-9-19)2-3-18-6-11-21(12-7-18)28-23(24,25)26/h4-14H,1H3.
What are the key properties of 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene?
1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene has a molecular weight of 409.43 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 155260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).