Geometry & MOs

Info

ID:	33673
PubChem CID:	7887426
Reduced:	OS2N4C17H24 (1)
Stoich.:	AB2C4D17E24 (1)
Weight, g/mol:	365.146979
ΔH_f, kcal/mol:	-11.95
Dipole, Da:	2.15
IP(EA), eV:	-8.69(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)[C@@H](C)SC2=NC=NC3=C2C(=C(S3)C)C

DOS

IR

Vibrations