Geometry & MOs

Info

ID:	217048
PubChem CID:	85087161
Reduced:	ClO2N4C15H22 (1)
Stoich.:	AB2C4D15E22 (1)
Weight, g/mol:	330.095748
ΔH_f, kcal/mol:	-61.9
Dipole, Da:	1.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800385
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-1,3-diazinane-2-thione

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)CCCCCl

DOS

IR

Vibrations