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

C12H13BrFN5O3S — CID 137360063

IUPAC4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(CO)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H13BrFN5O3S/c13-8-3-7(1-2-9(8)14)16-11(17-21)10-12(19-22-18-10)23-5-6(15)4-20/h1-3,6,20-21H,4-5,15H2,(H,16,17)
InChIKeyHKBVJDRQBYJPJX-UHFFFAOYSA-N
MW406.24 g/mol
LogP1.44
Rot. Bonds6

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

4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137360063) has the molecular formula C12H13BrFN5O3S and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137360063
Molecular FormulaC12H13BrFN5O3S
Molecular Weight406.24 g/mol
Exact Mass404.99
IUPAC Name4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(CO)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H13BrFN5O3S/c13-8-3-7(1-2-9(8)14)16-11(17-21)10-12(19-22-18-10)23-5-6(15)4-20/h1-3,6,20-21H,4-5,15H2,(H,16,17)
InChIKeyHKBVJDRQBYJPJX-UHFFFAOYSA-N
XLogP1.44
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(2R)-3-hydroxy-2-(methylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 145335290
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(sulfamoylamino)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360232
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-hydroxy-2-(methanesulfonamido)propyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 137360268
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
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
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
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
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5S)-5-hydroxy-2-oxohexyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 157157610

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137360063) is 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is NC(CO)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HKBVJDRQBYJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O3S/c13-8-3-7(1-2-9(8)14)16-11(17-21)10-12(19-22-18-10)23-5-6(15)4-20/h1-3,6,20-21H,4-5,15H2,(H,16,17).
What are the key properties of 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 406.24 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137360063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).