[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite

C16H10BrF2N5S — CID 144529564

IUPAC[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite
SMILES[H]/N=C(\c1ccc(Br)c(F)n1)c1cc(-c2cccnc2)ncc1NSF
InChIInChI=1S/C16H10BrF2N5S/c17-11-3-4-12(23-16(11)18)15(20)10-6-13(9-2-1-5-21-7-9)22-8-14(10)24-25-19/h1-8,20,24H/b20-15-
InChIKeyQPCPXDLGAQWMTF-HKWRFOASSA-N
MW422.26 g/mol
LogP4.80
Rot. Bonds5

About [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite

[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite (PubChem CID 144529564) has the molecular formula C16H10BrF2N5S and a molecular weight of 422.26 g/mol. Its IUPAC name is [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite.

Molecular Properties

Compound Name[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite
PubChem CID144529564
Molecular FormulaC16H10BrF2N5S
Molecular Weight422.26 g/mol
Exact Mass420.98
IUPAC Name[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite
SMILES[H]/N=C(\c1ccc(Br)c(F)n1)c1cc(-c2cccnc2)ncc1NSF
InChIInChI=1S/C16H10BrF2N5S/c17-11-3-4-12(23-16(11)18)15(20)10-6-13(9-2-1-5-21-7-9)22-8-14(10)24-25-19/h1-8,20,24H/b20-15-
InChIKeyQPCPXDLGAQWMTF-HKWRFOASSA-N
XLogP4.80
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite?
The IUPAC name of [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite (CID 144529564) is [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite.
What is the SMILES notation for [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite?
The canonical SMILES for [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite is [H]/N=C(\c1ccc(Br)c(F)n1)c1cc(-c2cccnc2)ncc1NSF.
What is the InChIKey of [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite?
The InChIKey is QPCPXDLGAQWMTF-HKWRFOASSA-N. The full InChI is InChI=1S/C16H10BrF2N5S/c17-11-3-4-12(23-16(11)18)15(20)10-6-13(9-2-1-5-21-7-9)22-8-14(10)24-25-19/h1-8,20,24H/b20-15-.
What are the key properties of [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite?
[[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite has a molecular weight of 422.26 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(5-bromo-6-fluoropyridine-2-carboximidoyl)-6-pyridin-3-yl-3-pyridinyl]amino] thiohypofluorite is sourced from PubChem (CID 144529564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).