Geometry & MOs

Info

ID:	40748
PubChem CID:	8144636
Reduced:	OSN4C18H27 (1)
Stoich.:	ABC4D18E27 (1)
Weight, g/mol:	397.128255
ΔH_f, kcal/mol:	29.19
Dipole, Da:	6.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802239
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3,4-dimethylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCOCC3

DOS

IR

Vibrations