Geometry & MOs

Info

ID:	192467
PubChem CID:	78272531
Reduced:	SN6C18H25 (1)
Stoich.:	AB6C18D25 (1)
Weight, g/mol:	413.07389
ΔH_f, kcal/mol:	92.1
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754331
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

Drug info:

PubChemData

Smile

C1CCNC(=[N+]2CCN(CC2)CN3C(=S)N(C=N3)C4=CC=CC=C4)C1

DOS

IR

Vibrations