Geometry & MOs

Info

ID:	26837
PubChem CID:	799344
Reduced:	O2N3C13H13 (1)
Stoich.:	A2B3C13D13 (1)
Weight, g/mol:	291.059696
ΔH_f, kcal/mol:	-14.26
Dipole, Da:	2.12
IP(EA), eV:	-8.69(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloro-2-methylphenyl)-3-(pyridin-3-ylmethyl)thiourea

Drug info:

PubChemData

Smile

CC1=C(N2C3=CC=CC=C3N(C2=N1)C)C(=O)OC

DOS

IR

Vibrations