Geometry & MOs

Info

ID:	40463
PubChem CID:	8144174
Reduced:	ClOSN5C20H22 (1)
Stoich.:	ABCD5E20F22 (1)
Weight, g/mol:	306.097289
ΔH_f, kcal/mol:	78.77
Dipole, Da:	10.55
IP(EA), eV:	-8.29(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NC(=S)N(N2)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations