Geometry & MOs

Info

ID:	394841
PubChem CID:	135023924
Reduced:	C3H5 (5)
Stoich.:	A3B5 (5)
Weight, g/mol:	517.162253
ΔH_f, kcal/mol:	-13.74
Dipole, Da:	0.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755424
Charge, e:	0

Chem-info

IUPAC name:

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]thiourea

Drug info:

PubChemData

Smile

CC1=CC[C+](CC1)[C@@H](C)CCC=C(C)C

DOS

IR

Vibrations