N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

C13H12BrFN4O3S — CID 159553360

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H12BrFN4O3S/c1-2-8(20)6-23-13-11(18-22-19-13)12(17-21)16-7-3-4-10(15)9(14)5-7/h3-5,21H,2,6H2,1H3,(H,16,17)
InChIKeyMFRIOGSOWXSPTM-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.10
Rot. Bonds6

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 159553360) has the molecular formula C13H12BrFN4O3S and a molecular weight of 403.23 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID159553360
Molecular FormulaC13H12BrFN4O3S
Molecular Weight403.23 g/mol
Exact Mass401.98
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H12BrFN4O3S/c1-2-8(20)6-23-13-11(18-22-19-13)12(17-21)16-7-3-4-10(15)9(14)5-7/h3-5,21H,2,6H2,1H3,(H,16,17)
InChIKeyMFRIOGSOWXSPTM-UHFFFAOYSA-N
XLogP3.10
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 157157610
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 137223231
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2R)-3-hydroxy-2-(methylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 145335290
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360063
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137223165
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (CID 159553360) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is CCC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MFRIOGSOWXSPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O3S/c1-2-8(20)6-23-13-11(18-22-19-13)12(17-21)16-7-3-4-10(15)9(14)5-7/h3-5,21H,2,6H2,1H3,(H,16,17).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 403.23 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 159553360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).