(4-tert-butyl-2,6-dimethyl-phenyl)methyl N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioate Openeye Name: 2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)isothiourea CAS Name: N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioate Traditional Name: 2-(4-tert-butyl-2,6-dimethyl-benzyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)isothiourea Formula: C22H28N2O2S MolecularWeight: 384.53492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CSC(=NC2=CC3=C(C=C2)OCCO3)N)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1CSC(=NC2=CC3=C(C=C2)OCCO3)N)C)C(C)(C)C

InChI

InChI=1S/C22H28N2O2S/c1-14-10-16(22(3,4)5)11-15(2)18(14)13-27-21(23)24-17-6-7-19-20(12-17)26-9-8-25-19/h6-7,10-12H,8-9,13H2,1-5H3,(H2,23,24)