4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile

C15H20N2S — CID 114123220

IUPAC4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCCC(Nc2cc(C)ccc2C#N)C1
InChIInChI=1S/C15H20N2S/c1-11-6-7-12(10-16)15(8-11)17-13-4-3-5-14(9-13)18-2/h6-8,13-14,17H,3-5,9H2,1-2H3
InChIKeyLLTQAWQVTUBTGM-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.95
Rot. Bonds3

About 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile

4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile (PubChem CID 114123220) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
PubChem CID114123220
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCCC(Nc2cc(C)ccc2C#N)C1
InChIInChI=1S/C15H20N2S/c1-11-6-7-12(10-16)15(8-11)17-13-4-3-5-14(9-13)18-2/h6-8,13-14,17H,3-5,9H2,1-2H3
InChIKeyLLTQAWQVTUBTGM-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile (CID 114123220) is 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile is CSC1CCCC(Nc2cc(C)ccc2C#N)C1.
What is the InChIKey of 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile?
The InChIKey is LLTQAWQVTUBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-11-6-7-12(10-16)15(8-11)17-13-4-3-5-14(9-13)18-2/h6-8,13-14,17H,3-5,9H2,1-2H3.
What are the key properties of 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile?
4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 114123220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).