5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one

C10H8N2O2S — CID 3538011

IUPAC5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Oc1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-9-8(6-11-10(15)12-9)14-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,15)
InChIKeyRIIFDWLMPIDKQX-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.22
Rot. Bonds2

About 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one

5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3538011) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3538011
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Oc1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-9-8(6-11-10(15)12-9)14-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,15)
InChIKeyRIIFDWLMPIDKQX-UHFFFAOYSA-N
XLogP2.22
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 3538011) is 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1Oc1ccccc1.
What is the InChIKey of 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RIIFDWLMPIDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-9-8(6-11-10(15)12-9)14-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,15).
What are the key properties of 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 220.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3538011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).