Geometry & MOs

Info

ID:	81520
PubChem CID:	49854822
Reduced:	SO2N10C24H28 (1)
Stoich.:	AB2C10D24E28 (1)
Weight, g/mol:	536.188898
ΔH_f, kcal/mol:	67.35
Dipole, Da:	5.19
IP(EA), eV:	-8.62(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1H-pyrazol-3-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=NNC(=C4)C5=CC=CO5

DOS

IR

Vibrations