2-[(3-fluoranyl-4-methyl-phenyl)carbamothioyl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[(3-fluoranyl-4-methyl-phenyl)carbamothioyl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[(3-fluoro-4-methyl-phenyl)carbamothioyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(3-fluoro-4-methylanilino)-sulfanylidenemethyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[(3-fluoro-4-methylphenyl)carbamothioyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethylazanium Traditional Name: 2-[(3-fluoro-4-methyl-phenyl)thiocarbamoyl-[(4-keto-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-ammonium Formula: C21H25FN5OS+ MolecularWeight: 414.519503

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)N(CC[NH+](C)C)CC2=NC(=O)C3=CC=CC=C3N2)F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)N(CC[NH+](C)C)CC2=NC(=O)C3=CC=CC=C3N2)F

InChI

InChI=1S/C21H24FN5OS/c1-14-8-9-15(12-17(14)22)23-21(29)27(11-10-26(2)3)13-19-24-18-7-5-4-6-16(18)20(28)25-19/h4-9,12H,10-11,13H2,1-3H3,(H,23,29)(H,24,25,28)/p+1