2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate

C15H14BrFN6O3S2 — CID 134454450

IUPAC2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN6O3S2/c1-22(2)15(27)28-6-5-18-12-11(19-26-20-12)13-21-25-14(24)23(13)8-3-4-10(17)9(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,18,20)
InChIKeyYJWHUBPXCMYTTN-UHFFFAOYSA-N
MW489.35 g/mol
LogP2.77
Rot. Bonds6

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate (PubChem CID 134454450) has the molecular formula C15H14BrFN6O3S2 and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate
PubChem CID134454450
Molecular FormulaC15H14BrFN6O3S2
Molecular Weight489.35 g/mol
Exact Mass487.97
IUPAC Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN6O3S2/c1-22(2)15(27)28-6-5-18-12-11(19-26-20-12)13-21-25-14(24)23(13)8-3-4-10(17)9(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,18,20)
InChIKeyYJWHUBPXCMYTTN-UHFFFAOYSA-N
XLogP2.77
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate?
The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate (CID 134454450) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate is CN(C)C(=S)SCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate?
The InChIKey is YJWHUBPXCMYTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O3S2/c1-22(2)15(27)28-6-5-18-12-11(19-26-20-12)13-21-25-14(24)23(13)8-3-4-10(17)9(16)7-8/h3-4,7H,5-6H2,1-2H3,(H,18,20).
What are the key properties of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate?
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate has a molecular weight of 489.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 134454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).