5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N2OS — CID 3001592

IUPAC5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(Cc2[nH]c(=S)[nH]c(=O)c2C)c1
InChIInChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyIWFDKCRTOJWAKO-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.64
Rot. Bonds2

About 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001592) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001592
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(Cc2[nH]c(=S)[nH]c(=O)c2C)c1
InChIInChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyIWFDKCRTOJWAKO-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 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001592) is 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cccc(Cc2[nH]c(=S)[nH]c(=O)c2C)c1.
What is the InChIKey of 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IWFDKCRTOJWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-methyl-6-[(3-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 5-methyl-6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).