1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

C14H14N2O2S — CID 2745792

IUPAC1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCOc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-8-12(9(2)17)14(19)16-13(15-8)10-6-4-5-7-11(10)18-3/h4-7H,1-3H3,(H,15,16,19)
InChIKeyWWZHSVAQYLSFKH-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.33
Rot. Bonds3

About 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (PubChem CID 2745792) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
PubChem CID2745792
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCOc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-8-12(9(2)17)14(19)16-13(15-8)10-6-4-5-7-11(10)18-3/h4-7H,1-3H3,(H,15,16,19)
InChIKeyWWZHSVAQYLSFKH-UHFFFAOYSA-N
XLogP3.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (CID 2745792) is 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is COc1ccccc1-c1nc(=S)c(C(C)=O)c(C)[nH]1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The InChIKey is WWZHSVAQYLSFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-12(9(2)17)14(19)16-13(15-8)10-6-4-5-7-11(10)18-3/h4-7H,1-3H3,(H,15,16,19).
What are the key properties of 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone has a molecular weight of 274.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 2745792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).