Geometry & MOs

Info

ID:	69159
PubChem CID:	46525658
Reduced:	FOSN6H17C18 (1)
Stoich.:	ABCD6E17F18 (1)
Weight, g/mol:	449.113331
ΔH_f, kcal/mol:	46.57
Dipole, Da:	2.32
IP(EA), eV:	-8.73(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

Drug info:

PubChemData

Smile

CC1=NC(=NN1C2=CC=C(C=C2)F)C(=O)NNC(=S)NCC3=CC=CC=C3

DOS

IR

Vibrations