Geometry & MOs

Info

ID:	81711
PubChem CID:	49855038
Reduced:	OS2N9C26H29 (1)
Stoich.:	AB2C9D26E29 (1)
Weight, g/mol:	513.209299
ΔH_f, kcal/mol:	93.92
Dipole, Da:	5.44
IP(EA), eV:	-8.63(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[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]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NC=C(S4)C5=CC=CC=C5

DOS

IR

Vibrations