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

C12H15BrFN7O2S — CID 145042276

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

4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 145042276) has the molecular formula C12H15BrFN7O2S and a molecular weight of 420.27 g/mol. Its IUPAC name is 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 145042276
• Molecular Formula: C12H15BrFN7O2S
• Molecular Weight: 420.27 g/mol
• Exact Mass: 419.02
• IUPAC Name: 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CSN(N)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C12H15BrFN7O2S/c1-24-21(15)5-4-16-11-10(19-23-20-11)12(18-22)17-7-2-3-9(14)8(13)6-7/h2-3,6,22H,4-5,15H2,1H3,(H,16,20)(H,17,18)
• InChIKey: WREVHVRQVWPJOW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 124.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.27
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 145042276) is 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CSN(N)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is WREVHVRQVWPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN7O2S/c1-24-21(15)5-4-16-11-10(19-23-20-11)12(18-22)17-7-2-3-9(14)8(13)6-7/h2-3,6,22H,4-5,15H2,1H3,(H,16,20)(H,17,18).

What are the key properties of 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 420.27 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 145042276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).