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

C13H9N3O2S — CID 1375920

IUPAC6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6H,(H3,15,16,17,18,19)
InChIKeyBQZVHVYRGYJIIM-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.59
Rot. Bonds1

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

6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1375920) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1375920
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C=C1C=c2ccccc2=N1
InChIInChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6H,(H3,15,16,17,18,19)
InChIKeyBQZVHVYRGYJIIM-UHFFFAOYSA-N
XLogP0.59
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 1375920) is 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1C=C1C=c2ccccc2=N1.
What is the InChIKey of 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BQZVHVYRGYJIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6H,(H3,15,16,17,18,19).
What are the key properties of 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 271.30 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1375920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).