Geometry & MOs

Info

ID:	194990
PubChem CID:	78618072
Reduced:	SF2N5C21H26 (1)
Stoich.:	AB2C5D21E26 (1)
Weight, g/mol:	417.179873
ΔH_f, kcal/mol:	27.31
Dipole, Da:	8.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752617
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=NNC(=S)NC3=CC=CC=C3F)C)F

DOS

IR

Vibrations