Geometry & MOs

Info

ID:	184933
PubChem CID:	77231935
Reduced:	SF2O2N4H27C30 (1)
Stoich.:	AB2C2D4E27F30 (1)
Weight, g/mol:	274.088832
ΔH_f, kcal/mol:	-62.49
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755270
Charge, e:	0

Chem-info

IUPAC name:

2-[(S)-amino(sulfanyl)methyl]-N-benzylpyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=CS2)C3C(=[N+](C(=O)N(C3=O)C[C@@H](C4=CC=CC=C4)N)CC5=C(C=CC=C5F)F)C

DOS

IR

Vibrations