Geometry & MOs

Info

ID:	67447
PubChem CID:	46506495
Reduced:	SN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	440.16306
ΔH_f, kcal/mol:	-93.21
Dipole, Da:	3.66
IP(EA), eV:	-7.94(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methoxy-3-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-1H-indole-2-carboxylate

Drug info:

PubChemData

Smile

CCCCN(C)C(=S)NC1=C(NC2=C1C=C(C=C2)OC)C(=O)OCC

DOS

IR

Vibrations