Geometry & MOs

Info

ID:	356000
PubChem CID:	127290990
Reduced:	OSN2C14H18 (1)
Stoich.:	ABC2D14E18 (1)
Weight, g/mol:	323.177982
ΔH_f, kcal/mol:	-27.63
Dipole, Da:	3.14
IP(EA), eV:	-8.71(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1-methylpyrazol-4-yl)methyl]-N-(thian-4-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1CSCCC1NC(=O)N2CC3=CC=CC=C3C2

DOS

IR

Vibrations