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

C16H12BrFN6O3 — CID 137280146

IUPAC1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H12BrFN6O3/c17-11-8-10(6-7-12(11)18)19-14(22-26)13-15(24-27-23-13)21-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,22)(H2,20,21,24,25)
InChIKeyFLBRYIQWRZLEGM-UHFFFAOYSA-N
MW435.21 g/mol
LogP3.67
Rot. Bonds4

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

1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea (PubChem CID 137280146) has the molecular formula C16H12BrFN6O3 and a molecular weight of 435.21 g/mol. Its IUPAC name is 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea
PubChem CID137280146
Molecular FormulaC16H12BrFN6O3
Molecular Weight435.21 g/mol
Exact Mass434.01
IUPAC Name1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H12BrFN6O3/c17-11-8-10(6-7-12(11)18)19-14(22-26)13-15(24-27-23-13)21-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,22)(H2,20,21,24,25)
InChIKeyFLBRYIQWRZLEGM-UHFFFAOYSA-N
XLogP3.67
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.21
LogP ≤ 53.67
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-phenylurea?
The IUPAC name of 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea (CID 137280146) is 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea?
The canonical SMILES for 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?
The InChIKey is FLBRYIQWRZLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN6O3/c17-11-8-10(6-7-12(11)18)19-14(22-26)13-15(24-27-23-13)21-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,22)(H2,20,21,24,25).
What are the key properties of 1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea?
1-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-phenylurea has a molecular weight of 435.21 g/mol, XLogP of 3.67, 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-phenylurea is sourced from PubChem (CID 137280146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).