Geometry & MOs

Info

ID:	40915
PubChem CID:	8144950
Reduced:	FN2S2O3H15C19 (1)
Stoich.:	AB2C2D3E15F19 (1)
Weight, g/mol:	406.149718
ΔH_f, kcal/mol:	-74.07
Dipole, Da:	3.85
IP(EA), eV:	-8.53(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CNC3=CC=C(C=C3)F

DOS

IR

Vibrations