Geometry & MOs

Info

ID:	40897
PubChem CID:	8144922
Reduced:	O2S2N4C19H26 (1)
Stoich.:	A2B2C4D19E26 (1)
Weight, g/mol:	421.173194
ΔH_f, kcal/mol:	-34.49
Dipole, Da:	3.89
IP(EA), eV:	-8.19(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(4-propan-2-ylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)SC(=N2)NC3=CC(=C(C=C3)C)C

DOS

IR

Vibrations