2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione

C13H15FN2O2S — CID 25125799

IUPAC2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESCCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H15FN2O2S/c1-2-3-8-16-12(17)15(13(18)19-16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyVHXBVJMLANNYMC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.06
Rot. Bonds5

About 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione

2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 25125799) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
PubChem CID25125799
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
SMILESCCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H15FN2O2S/c1-2-3-8-16-12(17)15(13(18)19-16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyVHXBVJMLANNYMC-UHFFFAOYSA-N
XLogP2.06
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione (CID 25125799) is 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione is CCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is VHXBVJMLANNYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-2-3-8-16-12(17)15(13(18)19-16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione?
2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 282.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 25125799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).