151251-44-4

Basic information

• Product Name: Imidazo[4,5-e][1,4]diazepine-5,8-dithione, 1,4,6,7-tetrahydro-1,4-dimethyl-
• Synonyms: Imidazo[4,5-e][1,4]diazepine-5,8-dithione, 1,4,6,7-tetrahydro-1,4-dimethyl-
• CAS NO: 151251-44-4
• Molecular Formula: C8H10N4S2
• Molecular Weight: 226.32
• Mol File: 151251-44-4.mol
• Article Data: 1

Chemical Properties

• Appearance: /
• CAS DataBase Reference: Imidazo[4,5-e][1,4]diazepine-5,8-dithione, 1,4,6,7-tetrahydro-1,4-dimethyl-(CAS DataBase Reference)
• NIST Chemistry Reference: Imidazo[4,5-e][1,4]diazepine-5,8-dithione, 1,4,6,7-tetrahydro-1,4-dimethyl-(151251-44-4)
• EPA Substance Registry System: Imidazo[4,5-e][1,4]diazepine-5,8-dithione, 1,4,6,7-tetrahydro-1,4-dimethyl-(151251-44-4)

Safety Data

• Hazardous Substances Data: 151251-44-4(Hazardous Substances Data)

Upstream product

• 130063-15-9 1,4-Dimethyl-4,5,7,8-tetrahydro-6H-imidazo<4,5-e><1,4>-diazepine-5,8-dione 

Relevant articles and documents

SYNTHESIS AND MOLECULAR STRUCTURE OF 1,4-DIMETHYL-4,5,7,8-TETRAHYDRO-6H-IMIDAZO-DIAZEPINE-5,8-DITHIONE

1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo-diazepine-5,8-dithione was synthesized by boiling 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo-diazepine-5,8-dione (a cylic homolog of theobromine) with P2S5.Its molecular and crystal structures were determined by X-ray structure analysis, PMR spectroscopy and the calculations using the MM2 program.The crystals are monoclinic, sp.gr.P21/n with a = 9.305(4), b = 9,464(3), c = 11.628(3) Angstroem, γ = 90.49(3) deg, Z = 4 for C8H10N4S2.M.p. 268-269 deg C.The 7-membered heterocycle has a boat conformation in the crystal, while in solution at room temperature it undergoes interconversion.The geometrical parameters of the molecule obtained by X-ray structure analysis, by PMR spectroscopy below the coalescence temperature (290 K), and by MM2 calculations are in good agreement.