(2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-(2-methylpropyl)pentanamide

Systemtic Name: (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-(2-methylpropyl)pentanamide Openeye Name: (2S)-N-isobutyl-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-pentanamide CAS Name: (2S)-2-[[(3-isothiocyanatoanilino)-sulfanylidenemethyl]amino]-4-methyl-N-(2-methylpropyl)pentanamide IUPAC Name: (2S)-2-[(3-isothiocyanatophenyl)carbamothioylamino]-4-methyl-N-(2-methylpropyl)pentanamide Traditional Name: (2S)-N-isobutyl-2-[(3-isothiocyanatophenyl)thiocarbamoylamino]-4-methyl-valeramide Formula: C18H26N4OS2 MolecularWeight: 378.55524

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(C)C)NC(=S)NC1=CC=CC(=C1)N=C=S

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(C)C)NC(=S)NC1=CC=CC(=C1)N=C=S

InChI

InChI=1S/C18H26N4OS2/c1-12(2)8-16(17(23)19-10-13(3)4)22-18(25)21-15-7-5-6-14(9-15)20-11-24/h5-7,9,12-13,16H,8,10H2,1-4H3,(H,19,23)(H2,21,22,25)/t16-/m0/s1