Geometry & MOs

Info

ID:	34810
PubChem CID:	7978959
Reduced:	SN2O4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	382.092204
ΔH_f, kcal/mol:	-167.87
Dipole, Da:	5.18
IP(EA), eV:	-9.3(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]-3-benzyl-1-methylthiourea

Drug info:

PubChemData

Smile

C[C@H](C(C)C)NC(=O)COC(=O)[C@H]1CS[C@@]2(N1C(=O)CC2)C3=CC=CC=C3

DOS

IR

Vibrations