2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

C14H13N3S — CID 776886

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(C)nc(SCc2ccccc2C#N)n1
InChIInChI=1S/C14H13N3S/c1-10-7-11(2)17-14(16-10)18-9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3
InChIKeyCNOVEZXOYHRECX-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.26
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 776886) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID776886
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(C)nc(SCc2ccccc2C#N)n1
InChIInChI=1S/C14H13N3S/c1-10-7-11(2)17-14(16-10)18-9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3
InChIKeyCNOVEZXOYHRECX-UHFFFAOYSA-N
XLogP3.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 776886) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1cc(C)nc(SCc2ccccc2C#N)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is CNOVEZXOYHRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-7-11(2)17-14(16-10)18-9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 776886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).