5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C13H10N4O2S — CID 916363

IUPAC5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C=C2N=c3ccccc3=N2)c(=O)[nH]c1=S
InChIInChI=1S/C13H10N4O2S/c1-17-12(19)7(11(18)16-13(17)20)6-10-14-8-4-2-3-5-9(8)15-10/h2-6,19H,1H3,(H,16,18,20)
InChIKeyHNJMKKVTCDYDHI-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.40
Rot. Bonds1

About 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 916363) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID916363
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C=C2N=c3ccccc3=N2)c(=O)[nH]c1=S
InChIInChI=1S/C13H10N4O2S/c1-17-12(19)7(11(18)16-13(17)20)6-10-14-8-4-2-3-5-9(8)15-10/h2-6,19H,1H3,(H,16,18,20)
InChIKeyHNJMKKVTCDYDHI-UHFFFAOYSA-N
XLogP0.40
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1390750
3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
CID 136611843
1-(3-bromophenyl)-6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1325639
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 1418240
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
CID 135795874
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 899947
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
6-hydroxy-5-[(E)-indol-2-ylidenemethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135614189
6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 1375920
2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
CID 4762591
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 916363) is 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C=C2N=c3ccccc3=N2)c(=O)[nH]c1=S.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HNJMKKVTCDYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-17-12(19)7(11(18)16-13(17)20)6-10-14-8-4-2-3-5-9(8)15-10/h2-6,19H,1H3,(H,16,18,20).
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 286.32 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 916363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).