Geometry & MOs

Info

ID:	85540
PubChem CID:	49876690
Reduced:	Cl2N3O3H30C33 (1)
Stoich.:	A2B3C3D30E33 (1)
Weight, g/mol:	526.027419
ΔH_f, kcal/mol:	46.31
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.144946
Charge, e:	-1

Chem-info

IUPAC name:

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] N,N'-bis(2-chlorophenyl)carbamimidothioate;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C3C4=C(C(CN3)C5=CC=CC=C5Cl)C6=CC=CC=C6N4)OC.[Cl-]

DOS

IR

Vibrations