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

C14H20N2S — CID 115675922

IUPAC5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
SMILESCC1CC(C)CC(NCc2ccc(C#N)s2)C1
InChIInChI=1S/C14H20N2S/c1-10-5-11(2)7-12(6-10)16-9-14-4-3-13(8-15)17-14/h3-4,10-12,16H,5-7,9H2,1-2H3
InChIKeyCURNYYHQMZCLGT-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.53
Rot. Bonds3

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

5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115675922) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115675922
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
SMILESCC1CC(C)CC(NCc2ccc(C#N)s2)C1
InChIInChI=1S/C14H20N2S/c1-10-5-11(2)7-12(6-10)16-9-14-4-3-13(8-15)17-14/h3-4,10-12,16H,5-7,9H2,1-2H3
InChIKeyCURNYYHQMZCLGT-UHFFFAOYSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile (CID 115675922) is 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile is CC1CC(C)CC(NCc2ccc(C#N)s2)C1.
What is the InChIKey of 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is CURNYYHQMZCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-5-11(2)7-12(6-10)16-9-14-4-3-13(8-15)17-14/h3-4,10-12,16H,5-7,9H2,1-2H3.
What are the key properties of 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).