Geometry & MOs

Info

ID:	51757
PubChem CID:	12014488
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	367.135448
ΔH_f, kcal/mol:	-13.77
Dipole, Da:	7.14
IP(EA), eV:	-8.46(-0.27)
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-methylphenyl)thiourea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=S)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C#N)(C)C)O

DOS

IR

Vibrations