4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one

C7H8N2O2S — CID 169454817

IUPAC4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCS
InChIInChI=1S/C7H8N2O2S/c10-6-5(2-1-3-12)7(11)9-4-8-6/h1-2,4,12H,3H2,(H2,8,9,10,11)
InChIKeyOOKCOUVBQJUTDY-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.42
Rot. Bonds2

About 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one

4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one (PubChem CID 169454817) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one
PubChem CID169454817
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCS
InChIInChI=1S/C7H8N2O2S/c10-6-5(2-1-3-12)7(11)9-4-8-6/h1-2,4,12H,3H2,(H2,8,9,10,11)
InChIKeyOOKCOUVBQJUTDY-UHFFFAOYSA-N
XLogP0.42
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one (CID 169454817) is 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(O)c1C=CCS.
What is the InChIKey of 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one?
The InChIKey is OOKCOUVBQJUTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c10-6-5(2-1-3-12)7(11)9-4-8-6/h1-2,4,12H,3H2,(H2,8,9,10,11).
What are the key properties of 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one?
4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one has a molecular weight of 184.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169454817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).