1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

C13H12N2OS — CID 2745800

IUPAC1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C13H12N2OS/c1-8-11(9(2)16)13(17)15-12(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,17)
InChIKeyYDDDVUIQRARTKS-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.32
Rot. Bonds2

About 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone

1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (PubChem CID 2745800) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
PubChem CID2745800
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C13H12N2OS/c1-8-11(9(2)16)13(17)15-12(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,17)
InChIKeyYDDDVUIQRARTKS-UHFFFAOYSA-N
XLogP3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone (CID 2745800) is 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is CC(=O)c1c(C)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
The InChIKey is YDDDVUIQRARTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-8-11(9(2)16)13(17)15-12(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone?
1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone has a molecular weight of 244.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone is sourced from PubChem (CID 2745800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).