6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C11H10N4O2S — CID 136628713

IUPAC6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=NC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C11H10N4O2S/c1-2-3-15-10(17)8(9(16)14-11(15)18)4-7-5-12-6-13-7/h2,4-6,17H,1,3H2,(H,14,16,18)
InChIKeyOOJIZFKPHKUWRF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.25
Rot. Bonds3

About 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136628713) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136628713
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(C=C2C=NC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C11H10N4O2S/c1-2-3-15-10(17)8(9(16)14-11(15)18)4-7-5-12-6-13-7/h2,4-6,17H,1,3H2,(H,14,16,18)
InChIKeyOOJIZFKPHKUWRF-UHFFFAOYSA-N
XLogP1.25
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(3-phenylpyrazol-4-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136622105
5-[(7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654304
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
5-[3,3-bis(N-methylanilino)propa-1,2-dienyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 91335843
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
6-hydroxy-5-[(4-phenylmethoxyindol-3-ylidene)methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136656826
6-hydroxy-5-(2-methyl-4-phenylpent-1-enyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 90718347
1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135446797
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717
5-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]-4-(4-methylpyridin-1-ium-1-yl)-1,3-thiazol-2-one
CID 136657503
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 136628713) is 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(C=C2C=NC=N2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OOJIZFKPHKUWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-2-3-15-10(17)8(9(16)14-11(15)18)4-7-5-12-6-13-7/h2,4-6,17H,1,3H2,(H,14,16,18).
What are the key properties of 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 262.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136628713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).