Geometry & MOs

Info

ID:	33715
PubChem CID:	7887670
Reduced:	ON3S3C19H21 (1)
Stoich.:	AB3C3D19E21 (1)
Weight, g/mol:	397.128255
ΔH_f, kcal/mol:	6.43
Dipole, Da:	2.85
IP(EA), eV:	-8.77(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-benzyl-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)N[C@@H](C)C4=CC=CS4

DOS

IR

Vibrations