3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile

C13H17N3S — CID 82813123

IUPAC3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile
SMILESCC1CCCC(Sc2nccc(C#N)c2N)C1
InChIInChI=1S/C13H17N3S/c1-9-3-2-4-11(7-9)17-13-12(15)10(8-14)5-6-16-13/h5-6,9,11H,2-4,7,15H2,1H3
InChIKeyPROJIOQPUYJNFU-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.21
Rot. Bonds2

About 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile

3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile (PubChem CID 82813123) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile
PubChem CID82813123
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile
SMILESCC1CCCC(Sc2nccc(C#N)c2N)C1
InChIInChI=1S/C13H17N3S/c1-9-3-2-4-11(7-9)17-13-12(15)10(8-14)5-6-16-13/h5-6,9,11H,2-4,7,15H2,1H3
InChIKeyPROJIOQPUYJNFU-UHFFFAOYSA-N
XLogP3.21
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile (CID 82813123) is 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile is CC1CCCC(Sc2nccc(C#N)c2N)C1.
What is the InChIKey of 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile?
The InChIKey is PROJIOQPUYJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-3-2-4-11(7-9)17-13-12(15)10(8-14)5-6-16-13/h5-6,9,11H,2-4,7,15H2,1H3.
What are the key properties of 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile?
3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methylcyclohexyl)sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 82813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).