Geometry & MOs

Info

ID:	222640
PubChem CID:	85305675
Reduced:	NO2S2C21H23 (1)
Stoich.:	AB2C2D21E23 (1)
Weight, g/mol:	405.012095
ΔH_f, kcal/mol:	-47.75
Dipole, Da:	3.87
IP(EA), eV:	-8.75(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-chloro-1,3-benzothiazol-2-yl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea

Drug info:

PubChemData

Smile

CC1(C2CCC1(C(C2NC(=O)C3=CC4=C(S3)C=CC5=C4C=CS5)O)C)C

DOS

IR

Vibrations