Geometry & MOs

Info

ID:	165256
PubChem CID:	74521984
Reduced:	N4O7H21C22 (1)
Stoich.:	A4B7C21D22 (1)
Weight, g/mol:	358.113333
ΔH_f, kcal/mol:	-141.33
Dipole, Da:	8.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754095
Charge, e:	0

Chem-info

IUPAC name:

[2-(6-amino-1-cyclopropyl-2,4-dioxo-1,3-diazinan-5-yl)-2-oxoethyl] N,N-diethylcarbamodithioate

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)CC2=CC=CC=C2)N)C(=O)COC(=O)CC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations