5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C17H14N2O2S — CID 2836478

IUPAC5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-15-14(16(21)19-17(22)18-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,18,19,20,21,22)
InChIKeyYBWIWVMDBAGZDB-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.32
Rot. Bonds3

About 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2836478) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2836478
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c20-15-14(16(21)19-17(22)18-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,18,19,20,21,22)
InChIKeyYBWIWVMDBAGZDB-UHFFFAOYSA-N
XLogP3.32
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.32
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-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 2836478) is 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YBWIWVMDBAGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-15-14(16(21)19-17(22)18-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,18,19,20,21,22).
What are the key properties of 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 310.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2836478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).