Geometry & MOs

Info

ID:	81623
PubChem CID:	49854934
Reduced:	OSN8C22H22 (1)
Stoich.:	ABC8D22E22 (1)
Weight, g/mol:	533.177999
ΔH_f, kcal/mol:	88.83
Dipole, Da:	8.19
IP(EA), eV:	-8.68(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)NC3=NNC(=C3)C)C4=CC=CC=C4

DOS

IR

Vibrations