3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide

C12H9BrFN3O2S — CID 77007078

IUPAC3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)c1sccc1Br
InChIInChI=1S/C12H9BrFN3O2S/c13-6-4-5-20-10(6)12(18)16-8-3-1-2-7(14)9(8)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyVFOXNVWXCVJSGR-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide

3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide (PubChem CID 77007078) has the molecular formula C12H9BrFN3O2S and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
PubChem CID77007078
Molecular FormulaC12H9BrFN3O2S
Molecular Weight358.19 g/mol
Exact Mass356.96
IUPAC Name3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)c1sccc1Br
InChIInChI=1S/C12H9BrFN3O2S/c13-6-4-5-20-10(6)12(18)16-8-3-1-2-7(14)9(8)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18)
InChIKeyVFOXNVWXCVJSGR-UHFFFAOYSA-N
XLogP3.00
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide (CID 77007078) is 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide is NC(=NO)c1c(F)cccc1NC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is VFOXNVWXCVJSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2S/c13-6-4-5-20-10(6)12(18)16-8-3-1-2-7(14)9(8)11(15)17-19/h1-5,19H,(H2,15,17)(H,16,18).
What are the key properties of 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide?
3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 358.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 77007078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).