Geometry & MOs

Info

ID:

144334

PubChem CID:

53351435

Reduced:

ClNSH11C13 (1)

Stoich.:

ABCD11E13 (1)

Weight, g/mol:

328.044199

ΔHf, kcal/mol:

70.12

Dipole, Da:

1.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750135

Charge, e:

 -1

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=N1)C)SC3=CC=CC=C32.[Cl-]

DOS

IR

Vibrations