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

Name: 4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₀N₂S — CID 114123220

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
PubChem CID	114123220
Molecular Formula	C₁₅H₂₀N₂S
Molecular Weight	260.41 g/mol
Exact Mass	260.13
IUPAC Name	4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
SMILES	CSC1CCCC(Nc2cc(C)ccc2C#N)C1
InChI	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
InChIKey	LLTQAWQVTUBTGM-UHFFFAOYSA-N
XLogP	3.95
TPSA	35.82 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 114123220 — identifiers, structure, computed properties (public domain)

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