5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile

C14H20N2S — CID 115675868

IUPAC5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
SMILESCC1CCC(NCc2ccc(C#N)s2)C(C)C1
InChIInChI=1S/C14H20N2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(8-15)17-13/h4-5,10-11,14,16H,3,6-7,9H2,1-2H3
InChIKeyUBKYHFXMWDNCHQ-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.53
Rot. Bonds3

About 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile

5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115675868) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115675868
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
SMILESCC1CCC(NCc2ccc(C#N)s2)C(C)C1
InChIInChI=1S/C14H20N2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(8-15)17-13/h4-5,10-11,14,16H,3,6-7,9H2,1-2H3
InChIKeyUBKYHFXMWDNCHQ-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

Analyze 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile (CID 115675868) is 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile is CC1CCC(NCc2ccc(C#N)s2)C(C)C1.
What is the InChIKey of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is UBKYHFXMWDNCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(8-15)17-13/h4-5,10-11,14,16H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(2,4-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-[[(2,4-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).