1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one

C13H9N3OS — CID 62635297

IUPAC1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc3ncccc3c2)c(=S)[nH]1
InChIInChI=1S/C13H9N3OS/c17-12-5-7-16(13(18)15-12)10-3-4-11-9(8-10)2-1-6-14-11/h1-8H,(H,15,17,18)
InChIKeyGDPIIVXYTNPSGE-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.44
Rot. Bonds1

About 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one

1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62635297) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID62635297
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc3ncccc3c2)c(=S)[nH]1
InChIInChI=1S/C13H9N3OS/c17-12-5-7-16(13(18)15-12)10-3-4-11-9(8-10)2-1-6-14-11/h1-8H,(H,15,17,18)
InChIKeyGDPIIVXYTNPSGE-UHFFFAOYSA-N
XLogP2.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one (CID 62635297) is 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one is O=c1ccn(-c2ccc3ncccc3c2)c(=S)[nH]1.
What is the InChIKey of 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GDPIIVXYTNPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c17-12-5-7-16(13(18)15-12)10-3-4-11-9(8-10)2-1-6-14-11/h1-8H,(H,15,17,18).
What are the key properties of 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one?
1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 255.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-6-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62635297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).