Geometry & MOs

Info

ID:	81708
PubChem CID:	49855035
Reduced:	ClN2C12H13 (2)
Stoich.:	AB2C12D13 (2)
Weight, g/mol:	561.209299
ΔH_f, kcal/mol:	32.86
Dipole, Da:	7.57
IP(EA), eV:	-7.89(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53.Cl.Cl

DOS

IR

Vibrations