Geometry & MOs

Info

ID:	40388
PubChem CID:	8144029
Reduced:	S2N5C20H24 (1)
Stoich.:	A2B5C20D24 (1)
Weight, g/mol:	380.151826
ΔH_f, kcal/mol:	137.78
Dipole, Da:	12.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819640
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations