2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile

C16H16N2OS — CID 107644712

IUPAC2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
SMILESCOc1cc(CNc2ccccc2SC)ccc1C#N
InChIInChI=1S/C16H16N2OS/c1-19-15-9-12(7-8-13(15)10-17)11-18-14-5-3-4-6-16(14)20-2/h3-9,18H,11H2,1-2H3
InChIKeyDMBAXACTUFCODH-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.90
Rot. Bonds5

About 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile

2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile (PubChem CID 107644712) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
PubChem CID107644712
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
SMILESCOc1cc(CNc2ccccc2SC)ccc1C#N
InChIInChI=1S/C16H16N2OS/c1-19-15-9-12(7-8-13(15)10-17)11-18-14-5-3-4-6-16(14)20-2/h3-9,18H,11H2,1-2H3
InChIKeyDMBAXACTUFCODH-UHFFFAOYSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline
CID 75385082
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile (CID 107644712) is 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile is COc1cc(CNc2ccccc2SC)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
The InChIKey is DMBAXACTUFCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-19-15-9-12(7-8-13(15)10-17)11-18-14-5-3-4-6-16(14)20-2/h3-9,18H,11H2,1-2H3.
What are the key properties of 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile?
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile is sourced from PubChem (CID 107644712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).