Geometry & MOs

Info

ID:	65382
PubChem CID:	29214829
Reduced:	O2N4C18H23 (1)
Stoich.:	A2B4C18D23 (1)
Weight, g/mol:	347.141596
ΔH_f, kcal/mol:	-9.71
Dipole, Da:	10.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888982
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-1-methyl-1-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea

Drug info:

PubChemData

Smile

C[NH+]1CCNC(=O)[C@@H]1CC(=O)N(C)CC2=NC3=CC=CC=C3C=C2

DOS

IR

Vibrations