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

C12H12BrFN4O2S — CID 137223070

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H12BrFN4O2S/c1-2-5-21-12-10(17-20-18-12)11(16-19)15-7-3-4-9(14)8(13)6-7/h3-4,6,19H,2,5H2,1H3,(H,15,16)
InChIKeyMAKMRDSUZCDLGA-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.53
Rot. Bonds5

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137223070) has the molecular formula C12H12BrFN4O2S and a molecular weight of 375.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137223070
Molecular FormulaC12H12BrFN4O2S
Molecular Weight375.22 g/mol
Exact Mass373.98
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H12BrFN4O2S/c1-2-5-21-12-10(17-20-18-12)11(16-19)15-7-3-4-9(14)8(13)6-7/h3-4,6,19H,2,5H2,1H3,(H,15,16)
InChIKeyMAKMRDSUZCDLGA-UHFFFAOYSA-N
XLogP3.53
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide (CID 137223070) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide is CCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MAKMRDSUZCDLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2S/c1-2-5-21-12-10(17-20-18-12)11(16-19)15-7-3-4-9(14)8(13)6-7/h3-4,6,19H,2,5H2,1H3,(H,15,16).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 375.22 g/mol, XLogP of 3.53, 5 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)-N-hydroxy-4-propylsulfanyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).