Geometry & MOs

Info

ID:	81709
PubChem CID:	49855036
Reduced:	OS2N9C27H31 (1)
Stoich.:	AB2C9D27E31 (1)
Weight, g/mol:	499.193649
ΔH_f, kcal/mol:	86.91
Dipole, Da:	5.85
IP(EA), eV:	-8.59(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CN=C(S1)NC2=NC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4)N5CCN(CC5)C

DOS

IR

Vibrations