Geometry & MOs

Info

ID:	195691
PubChem CID:	78724277
Reduced:	N3O4C21H32 (1)
Stoich.:	A3B4C21D32 (1)
Weight, g/mol:	359.130363
ΔH_f, kcal/mol:	-161.05
Dipole, Da:	8.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755719
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methoxyphenyl)methyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]thiourea

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1=CC(=CC=C1)NC(=O)C[NH+]2CCCC(C2)C(=O)OCC

DOS

IR

Vibrations