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

C11H11BrN2O2S — CID 53380812

IUPAC4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(CCBr)c(=O)n1Cc1ccccc1
InChIInChI=1S/C11H11BrN2O2S/c12-6-7-14-10(15)13(11(16)17-14)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyGTKHPMAUYCJCEZ-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.51
Rot. Bonds4

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

4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 53380812) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID53380812
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESO=c1sn(CCBr)c(=O)n1Cc1ccccc1
InChIInChI=1S/C11H11BrN2O2S/c12-6-7-14-10(15)13(11(16)17-14)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyGTKHPMAUYCJCEZ-UHFFFAOYSA-N
XLogP1.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione (CID 53380812) is 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione is O=c1sn(CCBr)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is GTKHPMAUYCJCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c12-6-7-14-10(15)13(11(16)17-14)8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione?
4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 315.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-bromoethyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 53380812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).