4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one

C11H12N2OS2 — CID 6539151

IUPAC4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
SMILESCCn1sc(=O)n(Cc2ccccc2)c1=S
InChIInChI=1S/C11H12N2OS2/c1-2-13-10(15)12(11(14)16-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyUJAAUYOYAOCFDA-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.51
Rot. Bonds3

About 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one

4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one (PubChem CID 6539151) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one.

Molecular Properties

Compound Name4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
PubChem CID6539151
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
SMILESCCn1sc(=O)n(Cc2ccccc2)c1=S
InChIInChI=1S/C11H12N2OS2/c1-2-13-10(15)12(11(14)16-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyUJAAUYOYAOCFDA-UHFFFAOYSA-N
XLogP2.51
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-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 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The IUPAC name of 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one (CID 6539151) is 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one.
What is the SMILES notation for 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The canonical SMILES for 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one is CCn1sc(=O)n(Cc2ccccc2)c1=S.
What is the InChIKey of 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The InChIKey is UJAAUYOYAOCFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-13-10(15)12(11(14)16-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one has a molecular weight of 252.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one is sourced from PubChem (CID 6539151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).