Geometry & MOs

Info

ID:	62305
PubChem CID:	26719101
Reduced:	ClOSN2H13C17 (1)
Stoich.:	ABCD2E13F17 (1)
Weight, g/mol:	413.123169
ΔH_f, kcal/mol:	44.22
Dipole, Da:	2.69
IP(EA), eV:	-8.9(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylpropanamide

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)C(=O)C2=CSC(=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations