benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate

C19H18BrFN8O5S — CID 155354206

About benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate

benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate (PubChem CID 155354206) has the molecular formula C19H18BrFN8O5S and a molecular weight of 569.37 g/mol. Its IUPAC name is benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate
• PubChem CID: 155354206
• Molecular Formula: C19H18BrFN8O5S
• Molecular Weight: 569.37 g/mol
• Exact Mass: 568.03
• IUPAC Name: benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate
• SMILES: O=NON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCNSNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H18BrFN8O5S/c20-14-10-13(6-7-15(14)21)24-18(27-34-29-31)16-17(26-33-25-16)22-8-9-23-35-28-19(30)32-11-12-4-2-1-3-5-12/h1-7,10,23H,8-9,11H2,(H,22,26)(H,24,27)(H,28,30)
• InChIKey: PPVHPKOAJYDVPD-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 164.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.37
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate?

The IUPAC name of benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate (CID 155354206) is benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate.

What is the SMILES notation for benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate?

The canonical SMILES for benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate is O=NON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCNSNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate?

The InChIKey is PPVHPKOAJYDVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN8O5S/c20-14-10-13(6-7-15(14)21)24-18(27-34-29-31)16-17(26-33-25-16)22-8-9-23-35-28-19(30)32-11-12-4-2-1-3-5-12/h1-7,10,23H,8-9,11H2,(H,22,26)(H,24,27)(H,28,30).

What are the key properties of benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate?

benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate has a molecular weight of 569.37 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate is sourced from PubChem (CID 155354206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).