1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide

C12H15BrFN5O — CID 139381501

IUPAC1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide
SMILES[H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CCC)NO
InChIInChI=1S/C12H15BrFN5O/c1-2-5-17-12(19-20)10(15)11(16)18-7-3-4-9(14)8(13)6-7/h3-4,6,15,20H,2,5H2,1H3,(H2,16,18)(H,17,19)/b15-10-
InChIKeyLYSLOYVCDJIZPY-GDNBJRDFSA-N
MW344.19 g/mol
LogP2.38
Rot. Bonds5

About 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide

1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide (PubChem CID 139381501) has the molecular formula C12H15BrFN5O and a molecular weight of 344.19 g/mol. Its IUPAC name is 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide.

Molecular Properties

Compound Name1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide
PubChem CID139381501
Molecular FormulaC12H15BrFN5O
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide
SMILES[H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CCC)NO
InChIInChI=1S/C12H15BrFN5O/c1-2-5-17-12(19-20)10(15)11(16)18-7-3-4-9(14)8(13)6-7/h3-4,6,15,20H,2,5H2,1H3,(H2,16,18)(H,17,19)/b15-10-
InChIKeyLYSLOYVCDJIZPY-GDNBJRDFSA-N
XLogP2.38
TPSA106.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide
CID 145161529
1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide
CID 145161573
2-(3-bromo-4-fluorophenyl)-1-hydroxyguanidine
CID 104781658
1-(5-bromo-2-fluorophenyl)-2-propylguanidine
CID 62381112
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211
2-(3-bromo-4-fluorophenoxy)ethanimidamide
CID 83234459
1-amino-3-(5-bromo-2-fluorophenyl)-2-propylguanidine
CID 116513335
2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide
CID 126592766
2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 110917301
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111076008
4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419399
N'-(3-bromo-4-fluorophenyl)-2-phenylmethoxybenzenecarboximidamide
CID 155167235

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide?
The IUPAC name of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide (CID 139381501) is 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide.
What is the SMILES notation for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide?
The canonical SMILES for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide is [H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CCC)NO.
What is the InChIKey of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide?
The InChIKey is LYSLOYVCDJIZPY-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H15BrFN5O/c1-2-5-17-12(19-20)10(15)11(16)18-7-3-4-9(14)8(13)6-7/h3-4,6,15,20H,2,5H2,1H3,(H2,16,18)(H,17,19)/b15-10-.
What are the key properties of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide?
1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide has a molecular weight of 344.19 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide is sourced from PubChem (CID 139381501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).