3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile

C15H12F2N2S — CID 107037876

IUPAC3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
SMILESCSc1ccccc1NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H12F2N2S/c1-20-15-5-3-2-4-14(15)19-9-11-12(16)6-10(8-18)7-13(11)17/h2-7,19H,9H2,1H3
InChIKeyOCDWKXBOYMEEGA-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.17
Rot. Bonds4

About 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile

3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile (PubChem CID 107037876) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
PubChem CID107037876
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
SMILESCSc1ccccc1NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H12F2N2S/c1-20-15-5-3-2-4-14(15)19-9-11-12(16)6-10(8-18)7-13(11)17/h2-7,19H,9H2,1H3
InChIKeyOCDWKXBOYMEEGA-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 107038344

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile (CID 107037876) is 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile is CSc1ccccc1NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The InChIKey is OCDWKXBOYMEEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c1-20-15-5-3-2-4-14(15)19-9-11-12(16)6-10(8-18)7-13(11)17/h2-7,19H,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile has a molecular weight of 290.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile is sourced from PubChem (CID 107037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).