2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile

C9H11N3S — CID 130747152

IUPAC2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1cc(SC(C)C#N)nc(C)n1
InChIInChI=1S/C9H11N3S/c1-6-4-9(12-8(3)11-6)13-7(2)5-10/h4,7H,1-3H3
InChIKeyOXQALCDAKVBQMK-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.10
Rot. Bonds2

About 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile

2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile (PubChem CID 130747152) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile
PubChem CID130747152
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1cc(SC(C)C#N)nc(C)n1
InChIInChI=1S/C9H11N3S/c1-6-4-9(12-8(3)11-6)13-7(2)5-10/h4,7H,1-3H3
InChIKeyOXQALCDAKVBQMK-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile (CID 130747152) is 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile is Cc1cc(SC(C)C#N)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile?
The InChIKey is OXQALCDAKVBQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6-4-9(12-8(3)11-6)13-7(2)5-10/h4,7H,1-3H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile?
2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile has a molecular weight of 193.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanenitrile is sourced from PubChem (CID 130747152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).