4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H17BrFN9O2S — CID 137298211

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

4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137298211) has the molecular formula C14H17BrFN9O2S and a molecular weight of 474.32 g/mol. Its IUPAC name is 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137298211
• Molecular Formula: C14H17BrFN9O2S
• Molecular Weight: 474.32 g/mol
• Exact Mass: 473.04
• IUPAC Name: 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: C/N=C(\N)N/C(N)=N/CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C14H17BrFN9O2S/c1-19-13(17)22-14(18)20-4-5-28-12-10(24-27-25-12)11(23-26)21-7-2-3-9(16)8(15)6-7/h2-3,6,26H,4-5H2,1H3,(H,21,23)(H5,17,18,19,20,22)
• InChIKey: YEZWINPVJMCIBJ-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 172.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.32
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137298211) is 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is C/N=C(\N)N/C(N)=N/CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

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

The InChIKey is YEZWINPVJMCIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN9O2S/c1-19-13(17)22-14(18)20-4-5-28-12-10(24-27-25-12)11(23-26)21-7-2-3-9(16)8(15)6-7/h2-3,6,26H,4-5H2,1H3,(H,21,23)(H5,17,18,19,20,22).

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

4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 474.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137298211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).