Geometry & MOs

Info

ID:	40898
PubChem CID:	8144924
Reduced:	O2S2N4C20H29 (1)
Stoich.:	A2B2C4D20E29 (1)
Weight, g/mol:	420.165369
ΔH_f, kcal/mol:	-52.9
Dipole, Da:	5.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761820
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[5-(4-propan-2-ylanilino)-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)C(C)C

DOS

IR

Vibrations