2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione

C10H9N3O4S — CID 6539173

IUPAC2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCCn1sc(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H9N3O4S/c1-2-11-9(14)12(10(15)18-11)7-3-5-8(6-4-7)13(16)17/h3-6H,2H2,1H3
InChIKeyNDJXFBOMEIBNON-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.99
Rot. Bonds3

About 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione

2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 6539173) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID6539173
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCCn1sc(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H9N3O4S/c1-2-11-9(14)12(10(15)18-11)7-3-5-8(6-4-7)13(16)17/h3-6H,2H2,1H3
InChIKeyNDJXFBOMEIBNON-UHFFFAOYSA-N
XLogP0.99
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-phenyl-1,2,4-thiadiazolidine-3,5-dione
CID 2732733
1,1-Diethyl-3-(4-nitrophenyl)urea
CID 270326
4-(4-Fluorophenyl)-2-methyl-1,2,4-thiadiazolidine-3,5-dione
CID 3394376
2-Ethyl-4-phenyl-1,2,4-thiadiazolidine-3,5-dione
CID 6539174
4-Methyl-2-phenyl-1,2,4-thiadiazolidine-3,5-dione
CID 2732726
N-hydroxy-N-methyl-N'-(4-nitrophenyl)urea
CID 3747034
1,1-Dimethyl-3-(4-nitrophenyl)urea
CID 81593
1-Aziridinecarboxamide, N-(p-nitrophenyl)-
CID 19281
N,N'-Diethyl-N,N'-bis(4-nitrophenyl)urea
CID 77453
Carbanilide, 4,4'-dinitro-N,N'-dimethyl-
CID 214924
N-(1-Methylethyl)-N'-(4-nitrophenyl)urea
CID 17499429
CID 4105956
CID 4105956

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione (CID 6539173) is 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione is CCn1sc(=O)n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is NDJXFBOMEIBNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-2-11-9(14)12(10(15)18-11)7-3-5-8(6-4-7)13(16)17/h3-6H,2H2,1H3.
What are the key properties of 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione?
2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 267.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-nitrophenyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 6539173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).