1-methyl-3-(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-6-yl)-1-phenyl-thiourea perchlorate

Systemtic Name: 1-methyl-3-(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-6-yl)-1-phenyl-thiourea perchlorate Openeye Name: 1-methyl-3-(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-6-yl)-1-phenyl-thiourea perchlorate CAS Name: 1-methyl-3-(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-6-yl)-1-phenylthiourea perchlorate IUPAC Name: 1-methyl-3-(2-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-6-yl)-1-phenylthiourea perchlorate Traditional Name: 1-methyl-3-(2-methyl-3-propargyl-1,3-benzothiazol-3-ium-6-yl)-1-phenyl-thiourea perchlorate Formula: C19H18ClN3O4S2 MolecularWeight: 451.94692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=C(C=C2)NC(=S)N(C)C3=CC=CC=C3)CC#C.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=[N+](C2=C(S1)C=C(C=C2)NC(=S)N(C)C3=CC=CC=C3)CC#C.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C19H17N3S2.ClHO4/c1-4-12-22-14(2)24-18-13-15(10-11-17(18)22)20-19(23)21(3)16-8-6-5-7-9-16;2-1(3,4)5/h1,5-11,13H,12H2,2-3H3;(H,2,3,4,5)