6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one

C12H8F3N3O2S — CID 872788

IUPAC6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O2S/c13-12(14,15)6-2-1-3-7(4-6)16-5-8-9(19)17-11(21)18-10(8)20/h1-5H,(H3,17,18,19,20,21)/b16-5+
InChIKeyUKVVJMKXGTZERT-FZSIALSZSA-N
MW315.28 g/mol
LogP2.91
Rot. Bonds2

About 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one

6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one (PubChem CID 872788) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
PubChem CID872788
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O2S/c13-12(14,15)6-2-1-3-7(4-6)16-5-8-9(19)17-11(21)18-10(8)20/h1-5H,(H3,17,18,19,20,21)/b16-5+
InChIKeyUKVVJMKXGTZERT-FZSIALSZSA-N
XLogP2.91
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.91
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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Related Compounds

5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1485847
5-methyl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 136996538
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135777540
4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]chromen-2-one
CID 135460928
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1380836
6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135543185
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
N-hydroxy-N'-[3-(trifluoromethyl)phenyl]methanimidamide
CID 20763507
1-(5-methylthiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]methanimine
CID 964575
1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669195

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one (CID 872788) is 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one?
The InChIKey is UKVVJMKXGTZERT-FZSIALSZSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c13-12(14,15)6-2-1-3-7(4-6)16-5-8-9(19)17-11(21)18-10(8)20/h1-5H,(H3,17,18,19,20,21)/b16-5+.
What are the key properties of 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one?
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one has a molecular weight of 315.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 872788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).