3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one

C11H8Cl2N2OS — CID 121005827

IUPAC3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H8Cl2N2OS/c1-17-11-14-3-2-10(16)15(11)9-5-7(12)4-8(13)6-9/h2-6H,1H3
InChIKeyZKELFJZSDGMNDU-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.26
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one

3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one (PubChem CID 121005827) has the molecular formula C11H8Cl2N2OS and a molecular weight of 287.17 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one
PubChem CID121005827
Molecular FormulaC11H8Cl2N2OS
Molecular Weight287.17 g/mol
Exact Mass285.97
IUPAC Name3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nccc(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H8Cl2N2OS/c1-17-11-14-3-2-10(16)15(11)9-5-7(12)4-8(13)6-9/h2-6H,1H3
InChIKeyZKELFJZSDGMNDU-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-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 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one (CID 121005827) is 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one is CSc1nccc(=O)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one?
The InChIKey is ZKELFJZSDGMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2OS/c1-17-11-14-3-2-10(16)15(11)9-5-7(12)4-8(13)6-9/h2-6H,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one?
3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one has a molecular weight of 287.17 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 121005827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).