6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

C10H8N2OS — CID 697057

IUPAC6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKeyXEKNACRTWJHOCE-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.10
Rot. Bonds1

About 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 697057) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID697057
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKeyXEKNACRTWJHOCE-UHFFFAOYSA-N
XLogP2.10
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 697057) is 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(-c2ccccc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XEKNACRTWJHOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14).
What are the key properties of 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 204.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 697057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).