3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C13H11N3O2S — CID 10802215

IUPAC3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1[nH]c(=O)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C13H11N3O2S/c1-8-3-5-9(6-4-8)16-12(17)10(7-14)11(19-2)15-13(16)18/h3-6H,1-2H3,(H,15,18)
InChIKeyFZNZVMYJZWYVSG-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.43
Rot. Bonds2

About 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 10802215) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID10802215
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1[nH]c(=O)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C13H11N3O2S/c1-8-3-5-9(6-4-8)16-12(17)10(7-14)11(19-2)15-13(16)18/h3-6H,1-2H3,(H,15,18)
InChIKeyFZNZVMYJZWYVSG-UHFFFAOYSA-N
XLogP1.43
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 10802215) is 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is CSc1[nH]c(=O)n(-c2ccc(C)cc2)c(=O)c1C#N.
What is the InChIKey of 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FZNZVMYJZWYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8-3-5-9(6-4-8)16-12(17)10(7-14)11(19-2)15-13(16)18/h3-6H,1-2H3,(H,15,18).
What are the key properties of 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 10802215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).