Geometry & MOs

Info

ID:	40892
PubChem CID:	8144914
Reduced:	O2S2N4C19H27 (1)
Stoich.:	A2B2C4D19E27 (1)
Weight, g/mol:	406.149718
ΔH_f, kcal/mol:	-27.39
Dipole, Da:	13.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760947
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[5-(2,3-dimethylanilino)-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=CC(=C3C)C

DOS

IR

Vibrations