6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H7N3O2S — CID 16637233

IUPAC6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(O)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H7N3O2S/c12-5-8-9(13-11(17)14-10(8)16)6-1-3-7(15)4-2-6/h1-4,15H,(H2,13,14,16,17)
InChIKeyDOARGTVKXXJVKN-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.68
Rot. Bonds1

About 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 16637233) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID16637233
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(O)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H7N3O2S/c12-5-8-9(13-11(17)14-10(8)16)6-1-3-7(15)4-2-6/h1-4,15H,(H2,13,14,16,17)
InChIKeyDOARGTVKXXJVKN-UHFFFAOYSA-N
XLogP1.68
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 16637233) is 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(O)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is DOARGTVKXXJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c12-5-8-9(13-11(17)14-10(8)16)6-1-3-7(15)4-2-6/h1-4,15H,(H2,13,14,16,17).
What are the key properties of 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 16637233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).