Geometry & MOs

Info

ID:	81712
PubChem CID:	49855039
Reduced:	OS2N9C23H31 (1)
Stoich.:	AB2C9D23E31 (1)
Weight, g/mol:	468.216827
ΔH_f, kcal/mol:	45.18
Dipole, Da:	10.99
IP(EA), eV:	-8.37(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NC=C(S4)C(C)C

DOS

IR

Vibrations