Geometry & MOs

Info

ID:	66314
PubChem CID:	46504223
Reduced:	OSN3C23H33 (1)
Stoich.:	ABC3D23E33 (1)
Weight, g/mol:	413.250084
ΔH_f, kcal/mol:	3.81
Dipole, Da:	4.58
IP(EA), eV:	-8.22(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(azepan-1-yl)propyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=S)N(CCCN2CCCCCC2)CC3=CC=CO3

DOS

IR

Vibrations