Geometry & MOs

Info

ID:	81710
PubChem CID:	49855037
Reduced:	OS2N9C22H29 (1)
Stoich.:	AB2C9D22E29 (1)
Weight, g/mol:	547.193649
ΔH_f, kcal/mol:	46.5
Dipole, Da:	3.26
IP(EA), eV:	-8.72(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC2=NC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)NC(C)C)N4CCN(CC4)C

DOS

IR

Vibrations