4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile

C13H18N2OS — CID 112659544

IUPAC4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(N(C)C(C)CSC)c1
InChIInChI=1S/C13H18N2OS/c1-10(9-17-4)15(2)13-7-12(16-3)6-5-11(13)8-14/h5-7,10H,9H2,1-4H3
InChIKeyYGYVUKMLUPYKGU-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.75
Rot. Bonds5

About 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile

4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile (PubChem CID 112659544) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
PubChem CID112659544
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(N(C)C(C)CSC)c1
InChIInChI=1S/C13H18N2OS/c1-10(9-17-4)15(2)13-7-12(16-3)6-5-11(13)8-14/h5-7,10H,9H2,1-4H3
InChIKeyYGYVUKMLUPYKGU-UHFFFAOYSA-N
XLogP2.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]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

4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657045
2-amino-3-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 104717028
4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114902255
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
CID 81299462
2-[ethyl(2-hydroxyethyl)amino]-4-methoxybenzonitrile
CID 81299044
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
CID 81299754
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
CID 62302957
methyl 2-(2-cyano-5-methoxy-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 81296575
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
2-(N,3-dimethylanilino)-4-methoxybenzonitrile
CID 81299255
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile (CID 112659544) is 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile is COc1ccc(C#N)c(N(C)C(C)CSC)c1.
What is the InChIKey of 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
The InChIKey is YGYVUKMLUPYKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(9-17-4)15(2)13-7-12(16-3)6-5-11(13)8-14/h5-7,10H,9H2,1-4H3.
What are the key properties of 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile?
4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 112659544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).