3-fluoro-5-(2-methylsulfanylanilino)benzonitrile

C14H11FN2S — CID 107644883

IUPAC3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
SMILESCSc1ccccc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H11FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h2-8,17H,1H3
InChIKeyYWDYPZCGJACPTR-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.16
Rot. Bonds3

About 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile

3-fluoro-5-(2-methylsulfanylanilino)benzonitrile (PubChem CID 107644883) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
PubChem CID107644883
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
SMILESCSc1ccccc1Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H11FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h2-8,17H,1H3
InChIKeyYWDYPZCGJACPTR-UHFFFAOYSA-N
XLogP4.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
CID 102814926
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
3-(2,6-diethylanilino)-5-fluorobenzonitrile
CID 102814879
3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
3-fluoro-5-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 102815738
3-fluoro-5-(1-pyridin-2-ylethylamino)benzonitrile
CID 102815363
3-fluoro-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 102815767
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 102815375

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile (CID 107644883) is 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile is CSc1ccccc1Nc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile?
The InChIKey is YWDYPZCGJACPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c1-18-14-5-3-2-4-13(14)17-12-7-10(9-16)6-11(15)8-12/h2-8,17H,1H3.
What are the key properties of 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile?
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-methylsulfanylanilino)benzonitrile is sourced from PubChem (CID 107644883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).