4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile

C13H17N3S — CID 43293196

IUPAC4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2ncccn2)C1
InChIInChI=1S/C13H17N3S/c1-2-10-4-5-11(9-14)12(8-10)17-13-15-6-3-7-16-13/h3,6-7,10-12H,2,4-5,8H2,1H3
InChIKeySZCLXIUUJVXQLQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.29
Rot. Bonds3

About 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile

4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile (PubChem CID 43293196) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
PubChem CID43293196
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2ncccn2)C1
InChIInChI=1S/C13H17N3S/c1-2-10-4-5-11(9-14)12(8-10)17-13-15-6-3-7-16-13/h3,6-7,10-12H,2,4-5,8H2,1H3
InChIKeySZCLXIUUJVXQLQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile (CID 43293196) is 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(Sc2ncccn2)C1.
What is the InChIKey of 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is SZCLXIUUJVXQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-10-4-5-11(9-14)12(8-10)17-13-15-6-3-7-16-13/h3,6-7,10-12H,2,4-5,8H2,1H3.
What are the key properties of 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).