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

C12H12N2O2S — CID 83956134

IUPAC5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(O)c1
InChIInChI=1S/C12H12N2O2S/c1-7-10(11(16)14-12(17)13-7)6-8-3-2-4-9(15)5-8/h2-5,15H,6H2,1H3,(H2,13,14,16,17)
InChIKeyNUPGCFLYAFFKNZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.04
Rot. Bonds2

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

5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83956134) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83956134
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(O)c1
InChIInChI=1S/C12H12N2O2S/c1-7-10(11(16)14-12(17)13-7)6-8-3-2-4-9(15)5-8/h2-5,15H,6H2,1H3,(H2,13,14,16,17)
InChIKeyNUPGCFLYAFFKNZ-UHFFFAOYSA-N
XLogP2.04
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83956134) is 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1cccc(O)c1.
What is the InChIKey of 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NUPGCFLYAFFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-10(11(16)14-12(17)13-7)6-8-3-2-4-9(15)5-8/h2-5,15H,6H2,1H3,(H2,13,14,16,17).
What are the key properties of 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83956134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).