1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C16H18N2OS2 — CID 748058

IUPAC1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O
InChIInChI=1S/C16H18N2OS2/c1-9-6-7-10(2)13(8-9)18-11(3)14(12(4)19)15(21-5)17-16(18)20/h6-8H,1-5H3
InChIKeyHVIFJHSEMPWUBH-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.45
Rot. Bonds3

About 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 748058) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID748058
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O
InChIInChI=1S/C16H18N2OS2/c1-9-6-7-10(2)13(8-9)18-11(3)14(12(4)19)15(21-5)17-16(18)20/h6-8H,1-5H3
InChIKeyHVIFJHSEMPWUBH-UHFFFAOYSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 748058) is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is HVIFJHSEMPWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-9-6-7-10(2)13(8-9)18-11(3)14(12(4)19)15(21-5)17-16(18)20/h6-8H,1-5H3.
What are the key properties of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 318.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 748058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).