Geometry & MOs

Info

ID:	169825
PubChem CID:	75155771
Reduced:	NSO3C12H13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	515.131337
ΔH_f, kcal/mol:	-91.28
Dipole, Da:	8.54
IP(EA), eV:	-8.94(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-4-[2-(4-chlorophenyl)-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide

Drug info:

PubChemData

Smile

CSCC(C(=O)O)N1CC2=CC=CC=C2C1=O

DOS

IR

Vibrations