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

C15H16BrFN4O2S — CID 138737781

IUPACN'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1SC1CCCCC1
InChIInChI=1S/C15H16BrFN4O2S/c16-11-8-9(6-7-12(11)17)18-14(19-22)13-15(21-23-20-13)24-10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,18,19)
InChIKeyJYFOHCOBDMHRJN-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.45
Rot. Bonds4

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

N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138737781) has the molecular formula C15H16BrFN4O2S and a molecular weight of 415.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID138737781
Molecular FormulaC15H16BrFN4O2S
Molecular Weight415.29 g/mol
Exact Mass414.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1SC1CCCCC1
InChIInChI=1S/C15H16BrFN4O2S/c16-11-8-9(6-7-12(11)17)18-14(19-22)13-15(21-23-20-13)24-10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,18,19)
InChIKeyJYFOHCOBDMHRJN-UHFFFAOYSA-N
XLogP4.45
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 162720092
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 166596533
N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137280149
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-methylacetamide
CID 137223177
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-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2R)-3-hydroxy-2-(methylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 145335290
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-(2,3-dihydroxypropyl)acetamide
CID 137359784

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 138737781) is N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1SC1CCCCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JYFOHCOBDMHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4O2S/c16-11-8-9(6-7-12(11)17)18-14(19-22)13-15(21-23-20-13)24-10-4-2-1-3-5-10/h6-8,10,22H,1-5H2,(H,18,19).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 415.29 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138737781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).