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

C14H16N2OS — CID 46706312

IUPAC5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2OS/c1-3-10-4-6-11(7-5-10)8-12-9(2)15-14(18)16-13(12)17/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyGFQCCLHDDBWEFG-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.89
Rot. Bonds3

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

5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 46706312) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID46706312
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H16N2OS/c1-3-10-4-6-11(7-5-10)8-12-9(2)15-14(18)16-13(12)17/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyGFQCCLHDDBWEFG-UHFFFAOYSA-N
XLogP2.89
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.89
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-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 46706312) is 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is GFQCCLHDDBWEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-10-4-6-11(7-5-10)8-12-9(2)15-14(18)16-13(12)17/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 260.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 46706312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).