Geometry & MOs

Info

ID:	51754
PubChem CID:	12014485
Reduced:	SN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	383.130363
ΔH_f, kcal/mol:	-48.68
Dipole, Da:	10.49
IP(EA), eV:	-8.44(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)NC(=S)NC3=CC=C(C=C3)OC)O)C

DOS

IR

Vibrations