Geometry & MOs

Info

ID:	192776
PubChem CID:	78310816
Reduced:	O3N7C31H41 (1)
Stoich.:	A3B7C31D41 (1)
Weight, g/mol:	402.154804
ΔH_f, kcal/mol:	-15.78
Dipole, Da:	8.94
IP(EA), eV:	-8.53(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-methyl-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

COC1CCC2C(C1)CC(C(=O)N2)C(C3=NN=NN3CCC4=CC=CC=C4)N5CCN(CC5)C6=CC=CC=C6OC

DOS

IR

Vibrations