8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione

C18H13BrF3N3O2S — CID 89041297

IUPAC8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione
SMILESFC(F)(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CCON=C32)cc1
InChIInChI=1S/C18H13BrF3N3O2S/c19-13-3-1-2-12(10-13)17(15-24-26-9-8-25(15)16(28)23-17)11-4-6-14(7-5-11)27-18(20,21)22/h1-7,10H,8-9H2,(H,23,28)
InChIKeyYTLKQHXONVOAFX-UHFFFAOYSA-N
MW472.29 g/mol
LogP4.13
Rot. Bonds3

About 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione

8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione (PubChem CID 89041297) has the molecular formula C18H13BrF3N3O2S and a molecular weight of 472.29 g/mol. Its IUPAC name is 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione.

Molecular Properties

Compound Name8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione
PubChem CID89041297
Molecular FormulaC18H13BrF3N3O2S
Molecular Weight472.29 g/mol
Exact Mass470.99
IUPAC Name8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione
SMILESFC(F)(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CCON=C32)cc1
InChIInChI=1S/C18H13BrF3N3O2S/c19-13-3-1-2-12(10-13)17(15-24-26-9-8-25(15)16(28)23-17)11-4-6-14(7-5-11)27-18(20,21)22/h1-7,10H,8-9H2,(H,23,28)
InChIKeyYTLKQHXONVOAFX-UHFFFAOYSA-N
XLogP4.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione?
The IUPAC name of 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione (CID 89041297) is 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione.
What is the SMILES notation for 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione?
The canonical SMILES for 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione is FC(F)(F)Oc1ccc(C2(c3cccc(Br)c3)NC(=S)N3CCON=C32)cc1.
What is the InChIKey of 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione?
The InChIKey is YTLKQHXONVOAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2S/c19-13-3-1-2-12(10-13)17(15-24-26-9-8-25(15)16(28)23-17)11-4-6-14(7-5-11)27-18(20,21)22/h1-7,10H,8-9H2,(H,23,28).
What are the key properties of 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione?
8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione has a molecular weight of 472.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione is sourced from PubChem (CID 89041297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).