Geometry & MOs

Info

ID:	79667
PubChem CID:	49829911
Reduced:	SN2O3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	416.091867
ΔH_f, kcal/mol:	-90.84
Dipole, Da:	7.79
IP(EA), eV:	-9.47(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-cyanophenyl)-6-methyl-2-sulfanylidene-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCCC(C1)C(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3

DOS

IR

Vibrations