Geometry & MOs

Info

ID:	71696
PubChem CID:	48415219
Reduced:	SN2O3C16H20 (1)
Stoich.:	AB2C3D16E20 (1)
Weight, g/mol:	342.205576
ΔH_f, kcal/mol:	-47.85
Dipole, Da:	2.76
IP(EA), eV:	-8.97(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-but-3-ynylpiperazine-1-carbonyl)phenyl]-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=CC(=C1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations