6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N2OS — CID 2725676

IUPAC6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H14N2OS/c1-8-3-5-10(6-4-8)7-11-9(2)14-13(17)15-12(11)16/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyJMFATOCBCIDUPU-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.64
Rot. Bonds2

About 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2725676) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2725676
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C13H14N2OS/c1-8-3-5-10(6-4-8)7-11-9(2)14-13(17)15-12(11)16/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyJMFATOCBCIDUPU-UHFFFAOYSA-N
XLogP2.64
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2725676) is 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JMFATOCBCIDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-3-5-10(6-4-8)7-11-9(2)14-13(17)15-12(11)16/h3-6H,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2725676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).