6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H8N2O2S — CID 4653428

IUPAC6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(10)2-5-3-6(11)9-7(12)8-5/h3H,2H2,1H3,(H2,8,9,11,12)
InChIKeyYUOHGFAOPVTETJ-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.56
Rot. Bonds2

About 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 4653428) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID4653428
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(10)2-5-3-6(11)9-7(12)8-5/h3H,2H2,1H3,(H2,8,9,11,12)
InChIKeyYUOHGFAOPVTETJ-UHFFFAOYSA-N
XLogP0.56
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-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 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 4653428) is 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one is CC(=O)Cc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YUOHGFAOPVTETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4(10)2-5-3-6(11)9-7(12)8-5/h3H,2H2,1H3,(H2,8,9,11,12).
What are the key properties of 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 4653428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).