Geometry & MOs

Info

ID:	51753
PubChem CID:	12014484
Reduced:	ClSO2N3H18C19 (1)
Stoich.:	ABC2D3E18F19 (1)
Weight, g/mol:	383.130363
ΔH_f, kcal/mol:	-18.54
Dipole, Da:	9.7
IP(EA), eV:	-8.73(-0.99)
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-(4-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)Cl)O)C

DOS

IR

Vibrations