1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea

C16H11BrF2N6O3 — CID 146266810

IUPAC1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H11BrF2N6O3/c17-11-7-10(5-6-12(11)19)20-14(23-27)13-15(25-28-24-13)22-16(26)21-9-3-1-8(18)2-4-9/h1-7,27H,(H,20,23)(H2,21,22,25,26)
InChIKeyLZJCFZVMUJFGJV-UHFFFAOYSA-N
MW453.20 g/mol
LogP3.81
Rot. Bonds4

About 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea

1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 146266810) has the molecular formula C16H11BrF2N6O3 and a molecular weight of 453.20 g/mol. Its IUPAC name is 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea
PubChem CID146266810
Molecular FormulaC16H11BrF2N6O3
Molecular Weight453.20 g/mol
Exact Mass452.00
IUPAC Name1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H11BrF2N6O3/c17-11-7-10(5-6-12(11)19)20-14(23-27)13-15(25-28-24-13)22-16(26)21-9-3-1-8(18)2-4-9/h1-7,27H,(H,20,23)(H2,21,22,25,26)
InChIKeyLZJCFZVMUJFGJV-UHFFFAOYSA-N
XLogP3.81
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.20
LogP ≤ 53.81
H-Bond Donors ≤ 54
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 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea (CID 146266810) is 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is LZJCFZVMUJFGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N6O3/c17-11-7-10(5-6-12(11)19)20-14(23-27)13-15(25-28-24-13)22-16(26)21-9-3-1-8(18)2-4-9/h1-7,27H,(H,20,23)(H2,21,22,25,26).
What are the key properties of 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea?
1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 453.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 146266810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).