Geometry & MOs

Info

ID:	54460
PubChem CID:	17388710
Reduced:	BrSO2N4H13C14 (1)
Stoich.:	ABC2D4E13F14 (1)
Weight, g/mol:	333.053175
ΔH_f, kcal/mol:	14.98
Dipole, Da:	9.59
IP(EA), eV:	-9.47(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylsulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1H-pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CCSC1=NC(=O)C=C(N1)C(=O)N/N=C/C2=CC(=CC=C2)Br

DOS

IR

Vibrations