Geometry & MOs

Info

ID:	65320
PubChem CID:	29212064
Reduced:	O3N4C30H35 (1)
Stoich.:	A3B4C30D35 (1)
Weight, g/mol:	351.161663
ΔH_f, kcal/mol:	-48.47
Dipole, Da:	7.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056778
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-butyl-1-methylthiourea

Drug info:

PubChemData

Smile

CC1=CC(=C2[C@@H](C(=O)NC2=C1)CC(=O)N3CCOC4=C(C3)C=C(C=C4)C[NH+](C)CCC5=CC=CC=N5)C

DOS

IR

Vibrations