Geometry & MOs

Info

ID:	41509
PubChem CID:	8146037
Reduced:	O2S2N4C19H27 (1)
Stoich.:	A2B2C4D19E27 (1)
Weight, g/mol:	406.149718
ΔH_f, kcal/mol:	-39.6
Dipole, Da:	14.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756700
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=S)SC(=N2)NC3=CC=CC(=C3C)C

DOS

IR

Vibrations