Geometry & MOs

Info

ID:	177676
PubChem CID:	76212875
Reduced:	SO3N5H18C19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	494.235162
ΔH_f, kcal/mol:	-26.68
Dipole, Da:	8.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.051589
Charge, e:	0

Chem-info

IUPAC name:

[[3-[[di(propan-2-yl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea

Drug info:

PubChemData

Smile

CCN1C(=C(C=N1)C2CC(=NC3=CC=CC=C3N2)C4=C(SC(=O)NC4=O)[O-])C

DOS

IR

Vibrations