5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione

C19H20BrN5O2S — CID 18693225

IUPAC5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(-c2n[nH]c(=S)o2)nn1
InChIInChI=1S/C19H20BrN5O2S/c1-4-25(10-13-9-14(20)5-7-16(13)26-11-12(2)3)17-8-6-15(21-22-17)18-23-24-19(28)27-18/h5-9H,2,4,10-11H2,1,3H3,(H,24,28)
InChIKeyXHUGRUFVMKIVKZ-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.93
Rot. Bonds8

About 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione

5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 18693225) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID18693225
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC Name5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(-c2n[nH]c(=S)o2)nn1
InChIInChI=1S/C19H20BrN5O2S/c1-4-25(10-13-9-14(20)5-7-16(13)26-11-12(2)3)17-8-6-15(21-22-17)18-23-24-19(28)27-18/h5-9H,2,4,10-11H2,1,3H3,(H,24,28)
InChIKeyXHUGRUFVMKIVKZ-UHFFFAOYSA-N
XLogP4.93
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione (CID 18693225) is 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione is C=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(-c2n[nH]c(=S)o2)nn1.
What is the InChIKey of 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XHUGRUFVMKIVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c1-4-25(10-13-9-14(20)5-7-16(13)26-11-12(2)3)17-8-6-15(21-22-17)18-23-24-19(28)27-18/h5-9H,2,4,10-11H2,1,3H3,(H,24,28).
What are the key properties of 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 462.37 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazin-3-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18693225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).