5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one

C12H12N2OS — CID 4245807

IUPAC5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C12H12N2OS/c1-14-11(15)10(13-12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyTUZDVWFPOBZFFC-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.22
Rot. Bonds1

About 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one

5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one (PubChem CID 4245807) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one
PubChem CID4245807
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCSC1=NC(=Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C12H12N2OS/c1-14-11(15)10(13-12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyTUZDVWFPOBZFFC-UHFFFAOYSA-N
XLogP2.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one?
The IUPAC name of 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one (CID 4245807) is 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one?
The canonical SMILES for 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one is CSC1=NC(=Cc2ccccc2)C(=O)N1C.
What is the InChIKey of 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one?
The InChIKey is TUZDVWFPOBZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-14-11(15)10(13-12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one?
5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-methyl-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 4245807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).