methyl 2-acetamido-3-[1-(carbamothioylamino)cyclohexa-2,4-dien-1-yl]-2-methyl-propanoate

Systemtic Name: methyl 2-acetamido-3-[1-(carbamothioylamino)cyclohexa-2,4-dien-1-yl]-2-methyl-propanoate Openeye Name: methyl 2-acetamido-3-[1-(carbamothioylamino)cyclohexa-2,4-dien-1-yl]-2-methyl-propanoate CAS Name: 2-acetamido-3-[1-(carbamothioylamino)-1-cyclohexa-2,4-dienyl]-2-methylpropanoic acid methyl ester IUPAC Name: methyl 2-acetamido-3-[1-(carbamothioylamino)cyclohexa-2,4-dien-1-yl]-2-methylpropanoate Traditional Name: 2-acetamido-2-methyl-3-(1-thioureidocyclohexa-2,4-dien-1-yl)propionic acid methyl ester Formula: C14H21N3O3S MolecularWeight: 311.39984

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C)(CC1(CC=CC=C1)NC(=S)N)C(=O)OC

Isomeric SMILES

CC(=O)NC(C)(CC1(CC=CC=C1)NC(=S)N)C(=O)OC

InChI

InChI=1S/C14H21N3O3S/c1-10(18)16-13(2,11(19)20-3)9-14(17-12(15)21)7-5-4-6-8-14/h4-7H,8-9H2,1-3H3,(H,16,18)(H3,15,17,21)