2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile

C9H11N3S — CID 83871211

IUPAC2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile
SMILESCSc1nc(C)cc(C(C)C#N)n1
InChIInChI=1S/C9H11N3S/c1-6(5-10)8-4-7(2)11-9(12-8)13-3/h4,6H,1-3H3
InChIKeyKZJMSDDQBNADCR-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.13
Rot. Bonds2

About 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile

2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile (PubChem CID 83871211) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile
PubChem CID83871211
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile
SMILESCSc1nc(C)cc(C(C)C#N)n1
InChIInChI=1S/C9H11N3S/c1-6(5-10)8-4-7(2)11-9(12-8)13-3/h4,6H,1-3H3
InChIKeyKZJMSDDQBNADCR-UHFFFAOYSA-N
XLogP2.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile?
The IUPAC name of 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile (CID 83871211) is 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile.
What is the SMILES notation for 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile?
The canonical SMILES for 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile is CSc1nc(C)cc(C(C)C#N)n1.
What is the InChIKey of 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile?
The InChIKey is KZJMSDDQBNADCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6(5-10)8-4-7(2)11-9(12-8)13-3/h4,6H,1-3H3.
What are the key properties of 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile?
2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile has a molecular weight of 193.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)propanenitrile is sourced from PubChem (CID 83871211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).