4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

C16H14N2O2S — CID 70688191

IUPAC4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C16H14N2O2S/c1-12-6-5-9-14(10-12)18-15(19)17(16(20)21-18)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyJEMSHKRHHJXNHI-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.42
Rot. Bonds3

About 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 70688191) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID70688191
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C16H14N2O2S/c1-12-6-5-9-14(10-12)18-15(19)17(16(20)21-18)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyJEMSHKRHHJXNHI-UHFFFAOYSA-N
XLogP2.42
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tideglusib
CID 11313622
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Ccg-50014
CID 2733079
1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione
CID 3492365
2-Methyl-4-phenyl-1,2,4-thiadiazolidine-3,5-dione
CID 2732733
N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 2987636
2-Methyl-4-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
CID 6539146
N,N-diethyl-5H-dibenzo[b,f]azepine-5-carboxamide
CID 766793
2-Methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazolidine-3,5-dione
CID 6539145
2-Methyl-4-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione
CID 6539148
2-Ethyl-4-phenyl-1,2,4-thiadiazolidine-3,5-dione
CID 6539174
1-(4-Fluorophenyl)-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 4205196

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (CID 70688191) is 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is Cc1cccc(-n2sc(=O)n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is JEMSHKRHHJXNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-12-6-5-9-14(10-12)18-15(19)17(16(20)21-18)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 298.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 70688191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).