Geometry & MOs

Info

ID:	52846
PubChem CID:	14709067
Reduced:	N5O5C19H23 (1)
Stoich.:	A5B5C19D23 (1)
Weight, g/mol:	438.14741
ΔH_f, kcal/mol:	-74.57
Dipole, Da:	6.05
IP(EA), eV:	-9.24(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetyl]amino]-3-(4-methylphenyl)thiourea

Drug info:

PubChemData

Smile

CCOC(=O)C/C(=N/NC(=O)CC1=C(N(N=C1C)C2=CC=C(C=C2)[N+](=O)[O-])C)/C

DOS

IR

Vibrations