3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile

C8H9N3OS — CID 91620883

IUPAC3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile
SMILESCSc1nccc(=O)n1CCC#N
InChIInChI=1S/C8H9N3OS/c1-13-8-10-5-3-7(12)11(8)6-2-4-9/h3,5H,2,6H2,1H3
InChIKeyVXDWVUPHKPQRHQ-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.88
Rot. Bonds3

About 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile

3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile (PubChem CID 91620883) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile
PubChem CID91620883
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile
SMILESCSc1nccc(=O)n1CCC#N
InChIInChI=1S/C8H9N3OS/c1-13-8-10-5-3-7(12)11(8)6-2-4-9/h3,5H,2,6H2,1H3
InChIKeyVXDWVUPHKPQRHQ-UHFFFAOYSA-N
XLogP0.88
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile (CID 91620883) is 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile is CSc1nccc(=O)n1CCC#N.
What is the InChIKey of 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile?
The InChIKey is VXDWVUPHKPQRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-13-8-10-5-3-7(12)11(8)6-2-4-9/h3,5H,2,6H2,1H3.
What are the key properties of 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile?
3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile has a molecular weight of 195.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanyl-6-oxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 91620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).