6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C10H7BrN2OS — CID 13370964

IUPAC6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccc(Br)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C10H7BrN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
InChIKeyNHQZUNGTYHBPLI-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.86
Rot. Bonds1

About 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 13370964) has the molecular formula C10H7BrN2OS and a molecular weight of 283.15 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID13370964
Molecular FormulaC10H7BrN2OS
Molecular Weight283.15 g/mol
Exact Mass281.95
IUPAC Name6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccc(Br)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C10H7BrN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
InChIKeyNHQZUNGTYHBPLI-UHFFFAOYSA-N
XLogP2.86
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.86
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 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 13370964) is 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(-c2ccc(Br)cc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NHQZUNGTYHBPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2OS/c11-7-3-1-6(2-4-7)8-5-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15).
What are the key properties of 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 283.15 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 13370964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).