Geometry & MOs

Info

ID:	66317
PubChem CID:	46504238
Reduced:	ClOS2N4C23H33 (1)
Stoich.:	ABC2D4E23F33 (1)
Weight, g/mol:	417.190855
ΔH_f, kcal/mol:	0.5
Dipole, Da:	6.07
IP(EA), eV:	-8.32(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CCCN(CC2=CC=CS2)C(=S)NC3=C(C=C(C(=C3)C)Cl)OC

DOS

IR

Vibrations