Geometry & MOs

Info

ID:	33647
PubChem CID:	7887332
Reduced:	O2S3N4H16C17 (1)
Stoich.:	A2B3C4D16E17 (1)
Weight, g/mol:	401.159555
ΔH_f, kcal/mol:	-0.85
Dipole, Da:	9.14
IP(EA), eV:	-8.43(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1-adamantyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=C(S1)N)C#N)CSC2=NC=NC3=C2C(=C(S3)C)C

DOS

IR

Vibrations