Geometry & MOs

Info

ID:	89413
PubChem CID:	49961519
Reduced:	ClN2O2C15H21 (1)
Stoich.:	AB2C2D15E21 (1)
Weight, g/mol:	235.114319
ΔH_f, kcal/mol:	-85.05
Dipole, Da:	2.83
IP(EA), eV:	-8.85(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-phenyl-1,4-diazepane-1-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Cl)C)OCC(=O)N2CCCNCC2

DOS

IR

Vibrations