1-sulfanylpyrimidin-2-one

C4H4N2OS — CID 57208903

IUPAC1-sulfanylpyrimidin-2-one
SMILESO=c1ncccn1S
InChIInChI=1S/C4H4N2OS/c7-4-5-2-1-3-6(4)8/h1-3,8H
InChIKeyRLKPLKMVSGJVFE-UHFFFAOYSA-N
MW128.16 g/mol
LogP-0.06
Rot. Bonds

About 1-sulfanylpyrimidin-2-one

1-sulfanylpyrimidin-2-one (PubChem CID 57208903) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 1-sulfanylpyrimidin-2-one.

Molecular Properties

Compound Name1-sulfanylpyrimidin-2-one
PubChem CID57208903
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name1-sulfanylpyrimidin-2-one
SMILESO=c1ncccn1S
InChIInChI=1S/C4H4N2OS/c7-4-5-2-1-3-6(4)8/h1-3,8H
InChIKeyRLKPLKMVSGJVFE-UHFFFAOYSA-N
XLogP-0.06
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpyrimidin-2-one?
The IUPAC name of 1-sulfanylpyrimidin-2-one (CID 57208903) is 1-sulfanylpyrimidin-2-one.
What is the SMILES notation for 1-sulfanylpyrimidin-2-one?
The canonical SMILES for 1-sulfanylpyrimidin-2-one is O=c1ncccn1S.
What is the InChIKey of 1-sulfanylpyrimidin-2-one?
The InChIKey is RLKPLKMVSGJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c7-4-5-2-1-3-6(4)8/h1-3,8H.
What are the key properties of 1-sulfanylpyrimidin-2-one?
1-sulfanylpyrimidin-2-one has a molecular weight of 128.16 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpyrimidin-2-one is sourced from PubChem (CID 57208903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).