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

Systemtic Name: [(2S)-6-fluoranyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-(3-methylbutyl)carbamimidothioate Openeye Name: 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-isopentyl-isothiourea CAS Name: N'-(3-methylbutyl)carbamimidothioic 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'-(3-methylbutyl)carbamimidothioate Traditional Name: 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-isoamyl-isothiourea Formula: C21H25FN2O2S MolecularWeight: 388.498803

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25FN2O2S/c1-14(2)8-9-24-21(23)27-13-17-11-18(22)10-16-12-25-20(26-19(16)17)15-6-4-3-5-7-15/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3,(H2,23,24)/t20-/m0/s1