[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite

C16H16BrFN4OS — CID 144695084

IUPAC[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite
SMILES[H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(Br)ccc1NSF
InChIInChI=1S/C16H16BrFN4OS/c17-12-1-2-14(21-24-18)13(10-12)16(19)11-3-4-20-15(9-11)22-5-7-23-8-6-22/h1-4,9-10,19,21H,5-8H2/b19-16+
InChIKeyFYFGAHSWPLTIJO-KNTRCKAVSA-N
MW411.30 g/mol
LogP4.04
Rot. Bonds5

About [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite

[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite (PubChem CID 144695084) has the molecular formula C16H16BrFN4OS and a molecular weight of 411.30 g/mol. Its IUPAC name is [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite.

Molecular Properties

Compound Name[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite
PubChem CID144695084
Molecular FormulaC16H16BrFN4OS
Molecular Weight411.30 g/mol
Exact Mass410.02
IUPAC Name[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite
SMILES[H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(Br)ccc1NSF
InChIInChI=1S/C16H16BrFN4OS/c17-12-1-2-14(21-24-18)13(10-12)16(19)11-3-4-20-15(9-11)22-5-7-23-8-6-22/h1-4,9-10,19,21H,5-8H2/b19-16+
InChIKeyFYFGAHSWPLTIJO-KNTRCKAVSA-N
XLogP4.04
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite?
The IUPAC name of [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite (CID 144695084) is [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite.
What is the SMILES notation for [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite?
The canonical SMILES for [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite is [H]/N=C(\c1ccnc(N2CCOCC2)c1)c1cc(Br)ccc1NSF.
What is the InChIKey of [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite?
The InChIKey is FYFGAHSWPLTIJO-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H16BrFN4OS/c17-12-1-2-14(21-24-18)13(10-12)16(19)11-3-4-20-15(9-11)22-5-7-23-8-6-22/h1-4,9-10,19,21H,5-8H2/b19-16+.
What are the key properties of [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite?
[4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite has a molecular weight of 411.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)anilino] thiohypofluorite is sourced from PubChem (CID 144695084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).