Geometry & MOs

Info

ID:	81625
PubChem CID:	49854936
Reduced:	OSN8C22H22 (1)
Stoich.:	ABC8D22E22 (1)
Weight, g/mol:	485.177999
ΔH_f, kcal/mol:	85.06
Dipole, Da:	3.24
IP(EA), eV:	-8.44(-0.73)
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]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=N1)NC2=NC=C(S2)C)NC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4

DOS

IR

Vibrations