Geometry & MOs

Info

ID:	231327
PubChem CID:	87573480
Reduced:	PSN2O4C30H36 (1)
Stoich.:	ABC2D4E30F36 (1)
Weight, g/mol:	435.158978
ΔH_f, kcal/mol:	-132.22
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781746
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-ethylsulfanylurea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2=[N+](C=CN2C3=C(C=C(C=C3C)C)C)CP(=O)(C4=CC=CC=C4)C(C)(C)C

DOS

IR

Vibrations