Geometry & MOs

Info

ID:	66313
PubChem CID:	46504217
Reduced:	SO2N4C21H30 (1)
Stoich.:	AB2C4D21E30 (1)
Weight, g/mol:	399.234434
ΔH_f, kcal/mol:	-13.19
Dipole, Da:	5.42
IP(EA), eV:	-8.13(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(azepan-1-yl)propyl]-3-(2-ethylphenyl)-1-(furan-2-ylmethyl)thiourea

Drug info:

PubChemData

Smile

CN1CCN(CC1)CCCN(CC2=CC=CO2)C(=S)NC3=CC=CC=C3OC

DOS

IR

Vibrations