Geometry & MOs

Info

ID:	145081
PubChem CID:	53458428
Reduced:	ON2C21H27 (1)
Stoich.:	AB2C21D27 (1)
Weight, g/mol:	416.06703
ΔH_f, kcal/mol:	6.67
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000963
Charge, e:	0

Chem-info

IUPAC name:

5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-N-methyl-1,3-dihydropyrazole-2-carbothioamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2CC[NH+](CC2)CC3=CC=CC=C3

DOS

IR

Vibrations