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

C12H11N3O2S — CID 1380836

IUPAC5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/Cc1ccccc1
InChIInChI=1S/C12H11N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18)/b13-7+
InChIKeyGWABRQDPHCPJMA-NTUHNPAUSA-N
MW261.31 g/mol
LogP1.76
Rot. Bonds3

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

5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1380836) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1380836
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/Cc1ccccc1
InChIInChI=1S/C12H11N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18)/b13-7+
InChIKeyGWABRQDPHCPJMA-NTUHNPAUSA-N
XLogP1.76
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.76
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 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 1380836) is 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/Cc1ccccc1.
What is the InChIKey of 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is GWABRQDPHCPJMA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-10-9(11(17)15-12(18)14-10)7-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17,18)/b13-7+.
What are the key properties of 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 261.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1380836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).