Geometry & MOs

Info

ID:	300467
PubChem CID:	121286227
Reduced:	O5N7C25H33 (1)
Stoich.:	A5B7C25D33 (1)
Weight, g/mol:	457.154801
ΔH_f, kcal/mol:	-93.27
Dipole, Da:	4.76
IP(EA), eV:	-8.03(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-5-piperidin-1-yl-N-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenecarbothioamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC2=NC(=CN=C2C(=O)N)NC3CCC(CC3)N=O)N4CCC5(CC4)OCCO5

DOS

IR

Vibrations