Geometry & MOs

Info

ID:	192777
PubChem CID:	78311437
Reduced:	OS2N4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	460.196669
ΔH_f, kcal/mol:	0.35
Dipole, Da:	6.39
IP(EA), eV:	-8.31(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-(3-methoxypropyl)-1-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiourea

Drug info:

PubChemData

Smile

CNC(=S)N(CC1NC2C(C3=C(S2)CCCC3)C(=O)N1)CC4=CC=CC=C4

DOS

IR

Vibrations