4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile

C14H19N3S — CID 55225934

IUPAC4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2ccncn2)C1
InChIInChI=1S/C14H19N3S/c1-2-3-11-4-5-12(9-15)13(8-11)18-14-6-7-16-10-17-14/h6-7,10-13H,2-5,8H2,1H3
InChIKeyIBAPGFUYAFZTHJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.68
Rot. Bonds4

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

4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile (PubChem CID 55225934) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile
PubChem CID55225934
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2ccncn2)C1
InChIInChI=1S/C14H19N3S/c1-2-3-11-4-5-12(9-15)13(8-11)18-14-6-7-16-10-17-14/h6-7,10-13H,2-5,8H2,1H3
InChIKeyIBAPGFUYAFZTHJ-UHFFFAOYSA-N
XLogP3.68
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile (CID 55225934) is 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(Sc2ccncn2)C1.
What is the InChIKey of 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is IBAPGFUYAFZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-3-11-4-5-12(9-15)13(8-11)18-14-6-7-16-10-17-14/h6-7,10-13H,2-5,8H2,1H3.
What are the key properties of 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile?
4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 261.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-pyrimidin-4-ylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 55225934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).