Geometry & MOs

Info

ID:	231649
PubChem CID:	87574377
Reduced:	S2F3N3O4H14C16 (1)
Stoich.:	A2B3C3D4E14F16 (1)
Weight, g/mol:	551.081033
ΔH_f, kcal/mol:	-201.02
Dipole, Da:	5.16
IP(EA), eV:	-8.21(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-3-(3,5-dichlorophenyl)sulfanylurea

Drug info:

PubChemData

Smile

CC1=C(C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CCC3=S(=O)=O)OCC(F)(F)F

DOS

IR

Vibrations