4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione

C11H11BrN2O2S — CID 171616643

IUPAC4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
SMILESCCn1sc(=O)n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-2-14-10(15)13(11(16)17-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyKBLKUEXCJWKSCW-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.90
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione

4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 171616643) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
PubChem CID171616643
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
SMILESCCn1sc(=O)n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-2-14-10(15)13(11(16)17-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyKBLKUEXCJWKSCW-UHFFFAOYSA-N
XLogP1.90
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione (CID 171616643) is 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione is CCn1sc(=O)n(Cc2ccc(Br)cc2)c1=O.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is KBLKUEXCJWKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-2-14-10(15)13(11(16)17-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione?
4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 315.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2-ethyl-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 171616643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).