Geometry & MOs

Info

ID:	40907
PubChem CID:	8144939
Reduced:	S2O3N4C18H25 (1)
Stoich.:	A2B3C4D18E25 (1)
Weight, g/mol:	408.128983
ΔH_f, kcal/mol:	-29.95
Dipole, Da:	14.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828044
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[5-(4-methoxyanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)SC(=N2)NC3=CC=C(C=C3)OC

DOS

IR

Vibrations