4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one

C14H16N2OS2 — CID 135414632

IUPAC4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2OS2/c1-10-3-5-12(6-4-10)18-7-8-19-14-15-11(2)9-13(17)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyZWOSZQZADRJSGY-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.27
Rot. Bonds5

About 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135414632) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135414632
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H16N2OS2/c1-10-3-5-12(6-4-10)18-7-8-19-14-15-11(2)9-13(17)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyZWOSZQZADRJSGY-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one (CID 135414632) is 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(SCCSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ZWOSZQZADRJSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-10-3-5-12(6-4-10)18-7-8-19-14-15-11(2)9-13(17)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 292.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135414632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).