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

C13H13BrFN5O3S — CID 137223131

IUPAC2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H13BrFN5O3S/c1-2-16-10(21)6-24-13-11(19-23-20-13)12(18-22)17-7-3-4-9(15)8(14)5-7/h3-5,22H,2,6H2,1H3,(H,16,21)(H,17,18)
InChIKeyAXIVHIISVLNWLE-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.26
Rot. Bonds6

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

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 137223131) has the molecular formula C13H13BrFN5O3S and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID137223131
Molecular FormulaC13H13BrFN5O3S
Molecular Weight418.25 g/mol
Exact Mass416.99
IUPAC Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H13BrFN5O3S/c1-2-16-10(21)6-24-13-11(19-23-20-13)12(18-22)17-7-3-4-9(15)8(14)5-7/h3-5,22H,2,6H2,1H3,(H,16,21)(H,17,18)
InChIKeyAXIVHIISVLNWLE-UHFFFAOYSA-N
XLogP2.26
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide (CID 137223131) is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is AXIVHIISVLNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN5O3S/c1-2-16-10(21)6-24-13-11(19-23-20-13)12(18-22)17-7-3-4-9(15)8(14)5-7/h3-5,22H,2,6H2,1H3,(H,16,21)(H,17,18).
What are the key properties of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide?
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 418.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 137223131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).