Geometry & MOs

Info

ID:	145082
PubChem CID:	53458702
Reduced:	BrSN4C19H21 (1)
Stoich.:	ABC4D19E21 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	101.61
Dipole, Da:	3.41
IP(EA), eV:	-8.0(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,5-dimethylphenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

Drug info:

PubChemData

Smile

CNC(=S)N1C(C=C(N1)C2=CC=C(C=C2)Br)C3=CC=C(C=C3)N(C)C

DOS

IR

Vibrations