3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile

C16H24N2S — CID 112682396

IUPAC3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCc2cccs2)C1
InChIInChI=1S/C16H24N2S/c1-14(2)9-15(3,4)11-16(10-14,12-17)18-8-13-6-5-7-19-13/h5-7,18H,8-11H2,1-4H3
InChIKeyAQJKGPCXMGYJCD-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.34
Rot. Bonds3

About 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile

3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile (PubChem CID 112682396) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
PubChem CID112682396
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCc2cccs2)C1
InChIInChI=1S/C16H24N2S/c1-14(2)9-15(3,4)11-16(10-14,12-17)18-8-13-6-5-7-19-13/h5-7,18H,8-11H2,1-4H3
InChIKeyAQJKGPCXMGYJCD-UHFFFAOYSA-N
XLogP4.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile (CID 112682396) is 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile is CC1(C)CC(C)(C)CC(C#N)(NCc2cccs2)C1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile?
The InChIKey is AQJKGPCXMGYJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-14(2)9-15(3,4)11-16(10-14,12-17)18-8-13-6-5-7-19-13/h5-7,18H,8-11H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile?
3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile has a molecular weight of 276.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 112682396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).