3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one

C16H12N2OS — CID 15733471

IUPAC3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-11H,(H,17,20)
InChIKeyARKSVYJNCUASSX-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.56
Rot. Bonds2

About 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one

3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 15733471) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID15733471
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-11H,(H,17,20)
InChIKeyARKSVYJNCUASSX-UHFFFAOYSA-N
XLogP3.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10867772
6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 44724986
3,4,5-triphenyl-1H-imidazole-2-thione
CID 807387
2,5-diphenyl-1H-pyrazol-3-one;hydrochloride
CID 91989506
3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
CID 14201302
1,4,6-triphenylpyridin-2-one
CID 629600
3-(3-aminophenyl)-5-phenyl-1H-imidazole-2-thione
CID 24964669
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
6-phenyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 67265851
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
2,3,6-triphenylpyrimidin-4-one
CID 13280772
1,2,6-triphenylpyridin-4-one
CID 13088641

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 15733471) is 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(-c2ccccc2)[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ARKSVYJNCUASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15-11-14(12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1-11H,(H,17,20).
What are the key properties of 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one?
3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 280.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 15733471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).