3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile

C12H20N2S — CID 79950472

IUPAC3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile
SMILESCC1CC(C#N)(NC2CCCCC2)CS1
InChIInChI=1S/C12H20N2S/c1-10-7-12(8-13,9-15-10)14-11-5-3-2-4-6-11/h10-11,14H,2-7,9H2,1H3
InChIKeyDMYADMJNQPDAGJ-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.70
Rot. Bonds2

About 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile

3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile (PubChem CID 79950472) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile
PubChem CID79950472
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile
SMILESCC1CC(C#N)(NC2CCCCC2)CS1
InChIInChI=1S/C12H20N2S/c1-10-7-12(8-13,9-15-10)14-11-5-3-2-4-6-11/h10-11,14H,2-7,9H2,1H3
InChIKeyDMYADMJNQPDAGJ-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile
CID 79950235
3-(cyclohexylamino)thiolane-3-carbonitrile
CID 60997661
1-(cycloheptylamino)cyclooctane-1-carbonitrile
CID 54894299
3-(cyclohexylamino)-1-cyclopropyl-5-methylpyrrolidine-3-carbonitrile
CID 113491699
1-(cycloheptylamino)-3,3,5-trimethylcyclohexane-1-carbonitrile
CID 63467066
1-(cyclopentylamino)cyclopentane-1-carbonitrile
CID 28702667
3-(cycloheptylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54894294
8-(cyclohexylamino)spiro[4.5]decane-8-carbonitrile
CID 114818329
1-(cyclopropylamino)cyclohexane-1-carbonitrile
CID 28702726
1-(cycloheptylamino)-4-ethylcycloheptane-1-carbonitrile
CID 65088445
3-(cyclopentylamino)-2-methylthiane-3-carbonitrile
CID 79951745
1-(cyclopropylamino)-3-piperidin-1-ylcyclopentane-1-carbonitrile
CID 79639135

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile?
The IUPAC name of 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile (CID 79950472) is 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile.
What is the SMILES notation for 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile?
The canonical SMILES for 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile is CC1CC(C#N)(NC2CCCCC2)CS1.
What is the InChIKey of 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile?
The InChIKey is DMYADMJNQPDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10-7-12(8-13,9-15-10)14-11-5-3-2-4-6-11/h10-11,14H,2-7,9H2,1H3.
What are the key properties of 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile?
3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile has a molecular weight of 224.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-5-methylthiolane-3-carbonitrile is sourced from PubChem (CID 79950472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).