Geometry & MOs

Info

ID:	178338
PubChem CID:	76311971
Reduced:	S2N5C15H15 (1)
Stoich.:	A2B5C15D15 (1)
Weight, g/mol:	462.099575
ΔH_f, kcal/mol:	137.85
Dipole, Da:	7.05
IP(EA), eV:	-8.71(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CSC1=NN(C(=C1C#N)NCCCN=C=S)C2=CC=CC=C2

DOS

IR

Vibrations