Geometry & MOs

Info

ID:	194989
PubChem CID:	78618009
Reduced:	SN4O4H14C16 (1)
Stoich.:	AB4C4D14E16 (1)
Weight, g/mol:	418.187698
ΔH_f, kcal/mol:	21.23
Dipole, Da:	8.29
IP(EA), eV:	-8.82(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-3-(2-fluorophenyl)thiourea

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=S)NN=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

DOS

IR

Vibrations