Geometry & MOs

Info

ID:	51752
PubChem CID:	12014482
Reduced:	SO2N3C16H21 (1)
Stoich.:	AB2C3D16E21 (1)
Weight, g/mol:	387.080826
ΔH_f, kcal/mol:	-56.65
Dipole, Da:	4.65
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea

Drug info:

PubChemData

Smile

CC(C)NC(=S)N[C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O

DOS

IR

Vibrations