Geometry & MOs

Info

ID:	33676
PubChem CID:	7887431
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	400.048625
ΔH_f, kcal/mol:	-46.51
Dipole, Da:	6.25
IP(EA), eV:	-8.64(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-3-methylphenyl] thiocyanate

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4

DOS

IR

Vibrations