[(2S)-6-fluoranyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate

Systemtic Name: [(2S)-6-fluoranyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate Openeye Name: 3-butyl-2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]isothiourea CAS Name: N'-butylcarbamimidothioic acid [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl ester IUPAC Name: [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate Traditional Name: 3-butyl-2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]isothiourea Formula: C20H23FN2O2S MolecularWeight: 374.472223

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN=C(N)SCC1=C2C(=CC(=C1)F)COC(O2)C3=CC=CC=C3

Isomeric SMILES

CCCCN=C(N)SCC1=C2C(=CC(=C1)F)CO[C@@H](O2)C3=CC=CC=C3

InChI

InChI=1S/C20H23FN2O2S/c1-2-3-9-23-20(22)26-13-16-11-17(21)10-15-12-24-19(25-18(15)16)14-7-5-4-6-8-14/h4-8,10-11,19H,2-3,9,12-13H2,1H3,(H2,22,23)/t19-/m0/s1