Geometry & MOs

Info

ID:	195136
PubChem CID:	78642243
Reduced:	N2S3O4C17H20 (1)
Stoich.:	A2B3C4D17E20 (1)
Weight, g/mol:	374.123504
ΔH_f, kcal/mol:	-143.22
Dipole, Da:	4.78
IP(EA), eV:	-8.87(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)OC4CCS(=O)(=O)C4

DOS

IR

Vibrations