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

C12H12N2O2S — CID 121204988

IUPAC6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(Cc2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-10-4-2-8(3-5-10)6-9-7-11(15)14-12(17)13-9/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChIKeyBUIOWXFADQUFGE-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.03
Rot. Bonds3

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

6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 121204988) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID121204988
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(Cc2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-10-4-2-8(3-5-10)6-9-7-11(15)14-12(17)13-9/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChIKeyBUIOWXFADQUFGE-UHFFFAOYSA-N
XLogP2.03
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10610856
6-(naphthalen-2-yloxymethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 71417074
6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 2049958
5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-sulfonamide
CID 175046479
6-[(4-methoxyphenyl)methyl]-1H-quinolin-2-one
CID 70082190
2-[2-(dimethylamino)ethyl-methylamino]-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136671273
4-hydroxy-6-[(3-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 118471216
2-(4-chloroanilino)-4-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 135682172
4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91110086
(4-methoxyphenyl)methyl-propylazanium
CID 7959873
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 121204988) is 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(Cc2cc(=O)[nH]c(=S)[nH]2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BUIOWXFADQUFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-10-4-2-8(3-5-10)6-9-7-11(15)14-12(17)13-9/h2-5,7H,6H2,1H3,(H2,13,14,15,17).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 121204988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).