1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone

C14H14N2OS2 — CID 745064

IUPAC1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyCNFPVUWCMYNBEJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.83
Rot. Bonds3

About 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 745064) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID745064
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O
InChIInChI=1S/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyCNFPVUWCMYNBEJ-UHFFFAOYSA-N
XLogP3.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.83
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-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 745064) is 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone is CSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O.
What is the InChIKey of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is CNFPVUWCMYNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-methylsulfanyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 745064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).