5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile

C14H20N2S — CID 79545724

IUPAC5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
SMILESCCC1CCCCC1NCc1cc(C#N)cs1
InChIInChI=1S/C14H20N2S/c1-2-12-5-3-4-6-14(12)16-9-13-7-11(8-15)10-17-13/h7,10,12,14,16H,2-6,9H2,1H3
InChIKeyLCIYRASKOSDENW-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.68
Rot. Bonds4

About 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile

5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79545724) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79545724
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
SMILESCCC1CCCCC1NCc1cc(C#N)cs1
InChIInChI=1S/C14H20N2S/c1-2-12-5-3-4-6-14(12)16-9-13-7-11(8-15)10-17-13/h7,10,12,14,16H,2-6,9H2,1H3
InChIKeyLCIYRASKOSDENW-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile (CID 79545724) is 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile is CCC1CCCCC1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is LCIYRASKOSDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-12-5-3-4-6-14(12)16-9-13-7-11(8-15)10-17-13/h7,10,12,14,16H,2-6,9H2,1H3.
What are the key properties of 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).