Geometry & MOs

Info

ID:	40896
PubChem CID:	8144918
Reduced:	ClON3H22C23 (1)
Stoich.:	ABC3D22E23 (1)
Weight, g/mol:	406.149718
ΔH_f, kcal/mol:	33.07
Dipole, Da:	3.57
IP(EA), eV:	-9.65(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)[C@H]4[C@H](C(=O)N(C(=C4C#N)Cl)C5=CC=CC=C5)C#N

DOS

IR

Vibrations