5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C10H7BrN2O2S — CID 13199465

IUPAC5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Br
InChIInChI=1S/C10H7BrN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16)
InChIKeyZQGIWGCRMULMTO-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.57
Rot. Bonds1

About 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 13199465) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID13199465
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Name5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Br
InChIInChI=1S/C10H7BrN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16)
InChIKeyZQGIWGCRMULMTO-UHFFFAOYSA-N
XLogP2.57
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.57
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-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 13199465) is 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(-c2ccccc2O)c1Br.
What is the InChIKey of 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ZQGIWGCRMULMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c11-7-8(12-10(16)13-9(7)15)5-3-1-2-4-6(5)14/h1-4,14H,(H2,12,13,15,16).
What are the key properties of 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 299.15 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-hydroxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 13199465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).