Geometry & MOs

Info

ID:	66308
PubChem CID:	46504186
Reduced:	O2S2N3C23H33 (1)
Stoich.:	A2B2C3D23E33 (1)
Weight, g/mol:	399.234434
ΔH_f, kcal/mol:	-45.63
Dipole, Da:	5.86
IP(EA), eV:	-8.55(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(azepan-1-yl)propyl]-3-(4-ethylphenyl)-1-(furan-2-ylmethyl)thiourea

Drug info:

PubChemData

Smile

CCCCN(C)CCCN(CC1=CC=CS1)C(=S)NC2=CC=C(C=C2)C(=O)OCC

DOS

IR

Vibrations