6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H9N3O2S — CID 942324

IUPAC6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1ccccc1
InChIInChI=1S/C11H9N3O2S/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6H,(H3,13,14,15,16,17)/b12-6+
InChIKeyOGMOESKXXRDIES-WUXMJOGZSA-N
MW247.28 g/mol
LogP1.89
Rot. Bonds2

About 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 942324) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID942324
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1ccccc1
InChIInChI=1S/C11H9N3O2S/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6H,(H3,13,14,15,16,17)/b12-6+
InChIKeyOGMOESKXXRDIES-WUXMJOGZSA-N
XLogP1.89
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 942324) is 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/c1ccccc1.
What is the InChIKey of 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OGMOESKXXRDIES-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-9-8(10(16)14-11(17)13-9)6-12-7-4-2-1-3-5-7/h1-6H,(H3,13,14,15,16,17)/b12-6+.
What are the key properties of 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 247.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(phenyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 942324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).