2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile

C12H15N3S — CID 55249663

IUPAC2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccncn1
InChIInChI=1S/C12H15N3S/c13-8-10-4-2-1-3-5-11(10)16-12-6-7-14-9-15-12/h6-7,9-11H,1-5H2
InChIKeyGWUNPIXVFBBAAG-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.04
Rot. Bonds2

About 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile

2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile (PubChem CID 55249663) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile
PubChem CID55249663
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccncn1
InChIInChI=1S/C12H15N3S/c13-8-10-4-2-1-3-5-11(10)16-12-6-7-14-9-15-12/h6-7,9-11H,1-5H2
InChIKeyGWUNPIXVFBBAAG-UHFFFAOYSA-N
XLogP3.04
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile (CID 55249663) is 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile is N#CC1CCCCCC1Sc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile?
The InChIKey is GWUNPIXVFBBAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-8-10-4-2-1-3-5-11(10)16-12-6-7-14-9-15-12/h6-7,9-11H,1-5H2.
What are the key properties of 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile?
2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylsulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 55249663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).