4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile

C16H16N2S — CID 62103167

IUPAC4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C16H16N2S/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3
InChIKeyQOUBEUSIAGQKHF-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.20
Rot. Bonds4

About 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile

4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile (PubChem CID 62103167) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
PubChem CID62103167
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
SMILESCSc1ccc(CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C16H16N2S/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3
InChIKeyQOUBEUSIAGQKHF-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 107797419
2,5-difluoro-4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 103584823
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile (CID 62103167) is 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile is CSc1ccc(CNc2cc(C#N)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
The InChIKey is QOUBEUSIAGQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile?
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile has a molecular weight of 268.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 62103167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).