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

C4H4N2OS — CID 2734394

IUPAC4-sulfanylidene-1H-pyrimidin-2-one
SMILESO=c1[nH]ccc(=S)[nH]1
InChIInChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
InChIKeyOVONXEQGWXGFJD-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.43
Rot. Bonds

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

4-sulfanylidene-1H-pyrimidin-2-one (PubChem CID 2734394) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 4-sulfanylidene-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-sulfanylidene-1H-pyrimidin-2-one
PubChem CID2734394
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name4-sulfanylidene-1H-pyrimidin-2-one
SMILESO=c1[nH]ccc(=S)[nH]1
InChIInChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
InChIKeyOVONXEQGWXGFJD-UHFFFAOYSA-N
XLogP0.43
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.43
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 4-sulfanylidene-1H-pyrimidin-2-one?
The IUPAC name of 4-sulfanylidene-1H-pyrimidin-2-one (CID 2734394) is 4-sulfanylidene-1H-pyrimidin-2-one.
What is the SMILES notation for 4-sulfanylidene-1H-pyrimidin-2-one?
The canonical SMILES for 4-sulfanylidene-1H-pyrimidin-2-one is O=c1[nH]ccc(=S)[nH]1.
What is the InChIKey of 4-sulfanylidene-1H-pyrimidin-2-one?
The InChIKey is OVONXEQGWXGFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8).
What are the key properties of 4-sulfanylidene-1H-pyrimidin-2-one?
4-sulfanylidene-1H-pyrimidin-2-one has a molecular weight of 128.16 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-1H-pyrimidin-2-one is sourced from PubChem (CID 2734394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).