2-(cyclohexylamino)-5-methylsulfanylbenzonitrile

C14H18N2S — CID 142534987

IUPAC2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(NC2CCCCC2)c(C#N)c1
InChIInChI=1S/C14H18N2S/c1-17-13-7-8-14(11(9-13)10-15)16-12-5-3-2-4-6-12/h7-9,12,16H,2-6H2,1H3
InChIKeyFCRLSZGOXDJHDP-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.02
Rot. Bonds3

About 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile

2-(cyclohexylamino)-5-methylsulfanylbenzonitrile (PubChem CID 142534987) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
PubChem CID142534987
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(NC2CCCCC2)c(C#N)c1
InChIInChI=1S/C14H18N2S/c1-17-13-7-8-14(11(9-13)10-15)16-12-5-3-2-4-6-12/h7-9,12,16H,2-6H2,1H3
InChIKeyFCRLSZGOXDJHDP-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-cyclohexyl-4-methylsulfanylaniline
CID 135226834
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
2-(cyclopentylamino)benzonitrile
CID 10535560
5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
CID 82015465
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
CID 103703350
4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226830
4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817827
5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 61286168

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile?
The IUPAC name of 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile (CID 142534987) is 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile is CSc1ccc(NC2CCCCC2)c(C#N)c1.
What is the InChIKey of 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile?
The InChIKey is FCRLSZGOXDJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-17-13-7-8-14(11(9-13)10-15)16-12-5-3-2-4-6-12/h7-9,12,16H,2-6H2,1H3.
What are the key properties of 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile?
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile has a molecular weight of 246.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-5-methylsulfanylbenzonitrile is sourced from PubChem (CID 142534987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).