Geometry & MOs

Info

ID:	161610
PubChem CID:	57392134
Reduced:	BrSN4C25H25 (1)
Stoich.:	ABC4D25E25 (1)
Weight, g/mol:	412.172168
ΔH_f, kcal/mol:	81.5
Dipole, Da:	4.99
IP(EA), eV:	-8.37(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

Drug info:

PubChemData

Smile

CC1=CN=C(N=C1C2=CC=C(C=C2)NC3=NC4=C(S3)CCCC4C5=CC=CC=C5)C.Br

DOS

IR

Vibrations