4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C13H15BrFN7O2S — CID 145385739

IUPAC4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNSNC1CC(Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H15BrFN7O2S/c14-9-5-6(1-2-10(9)15)17-12(19-23)11-13(21-24-20-11)18-7-3-8(4-7)22-25-16/h1-2,5,7-8,22-23H,3-4,16H2,(H,17,19)(H,18,21)
InChIKeyYTHUQOFBZLBILO-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.08
Rot. Bonds6

About 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 145385739) has the molecular formula C13H15BrFN7O2S and a molecular weight of 432.28 g/mol. Its IUPAC name is 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID145385739
Molecular FormulaC13H15BrFN7O2S
Molecular Weight432.28 g/mol
Exact Mass431.02
IUPAC Name4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNSNC1CC(Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H15BrFN7O2S/c14-9-5-6(1-2-10(9)15)17-12(19-23)11-13(21-24-20-11)18-7-3-8(4-7)22-25-16/h1-2,5,7-8,22-23H,3-4,16H2,(H,17,19)(H,18,21)
InChIKeyYTHUQOFBZLBILO-UHFFFAOYSA-N
XLogP2.08
TPSA133.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2-sulfamoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435330
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-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
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-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737781

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 145385739) is 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is NSNC1CC(Nc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YTHUQOFBZLBILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN7O2S/c14-9-5-6(1-2-10(9)15)17-12(19-23)11-13(21-24-20-11)18-7-3-8(4-7)22-25-16/h1-2,5,7-8,22-23H,3-4,16H2,(H,17,19)(H,18,21).
What are the key properties of 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 432.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 145385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).