Geometry & MOs

Info

ID:	40112
PubChem CID:	8143582
Reduced:	SCl2N5C18H18 (1)
Stoich.:	AB2C5D18E18 (1)
Weight, g/mol:	323.100029
ΔH_f, kcal/mol:	123.31
Dipole, Da:	13.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792430
Charge, e:	1

Chem-info

IUPAC name:

5-(4-methoxyanilino)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations