2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

C8H10N2OS — CID 119094869

IUPAC2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2OS/c1-6(2)5-12-8-9-4-3-7(11)10-8/h3-4H,1,5H2,2H3,(H,9,10,11)
InChIKeyUVPFVHVZHBFZGQ-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.44
Rot. Bonds3

About 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 119094869) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID119094869
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2OS/c1-6(2)5-12-8-9-4-3-7(11)10-8/h3-4H,1,5H2,2H3,(H,9,10,11)
InChIKeyUVPFVHVZHBFZGQ-UHFFFAOYSA-N
XLogP1.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylprop-2-enylsulfanyl)-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 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 119094869) is 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is C=C(C)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is UVPFVHVZHBFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6(2)5-12-8-9-4-3-7(11)10-8/h3-4H,1,5H2,2H3,(H,9,10,11).
What are the key properties of 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 182.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 119094869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).