5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile

C13H17N3S — CID 91659454

IUPAC5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile
SMILESCSC1CCCC(Nc2ccc(C#N)nc2)C1
InChIInChI=1S/C13H17N3S/c1-17-13-4-2-3-10(7-13)16-12-6-5-11(8-14)15-9-12/h5-6,9-10,13,16H,2-4,7H2,1H3
InChIKeyUBNUQBFDKVSMKQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.04
Rot. Bonds3

About 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile

5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile (PubChem CID 91659454) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile
PubChem CID91659454
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile
SMILESCSC1CCCC(Nc2ccc(C#N)nc2)C1
InChIInChI=1S/C13H17N3S/c1-17-13-4-2-3-10(7-13)16-12-6-5-11(8-14)15-9-12/h5-6,9-10,13,16H,2-4,7H2,1H3
InChIKeyUBNUQBFDKVSMKQ-UHFFFAOYSA-N
XLogP3.04
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile (CID 91659454) is 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile is CSC1CCCC(Nc2ccc(C#N)nc2)C1.
What is the InChIKey of 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile?
The InChIKey is UBNUQBFDKVSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-13-4-2-3-10(7-13)16-12-6-5-11(8-14)15-9-12/h5-6,9-10,13,16H,2-4,7H2,1H3.
What are the key properties of 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile?
5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfanylcyclohexyl)amino]pyridine-2-carbonitrile is sourced from PubChem (CID 91659454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).