Geometry & MOs

Info

ID:	138571
PubChem CID:	52385515
Reduced:	O2N3C21H34 (1)
Stoich.:	A2B3C21D34 (1)
Weight, g/mol:	228.091906
ΔH_f, kcal/mol:	-29.05
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752237
Charge, e:	1

Chem-info

IUPAC name:

1-piperidin-1-ium-4-yl-3-(1,3,4-thiadiazol-2-yl)urea

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)N(CC1=CC=CC=C1OC)C2CC2)N3CC[NH+](CC3)C

DOS

IR

Vibrations