S-(1-methylpyrrolidin-1-ium-1-yl) N-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)carbamothioate

Systemtic Name: S-(1-methylpyrrolidin-1-ium-1-yl) N-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)carbamothioate Openeye Name: S-(1-methylpyrrolidin-1-ium-1-yl) N-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)carbamothioate CAS Name: N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)carbamothioic acid S-[(1-methyl-1-pyrrolidin-1-iumyl)] ester IUPAC Name: S-(1-methylpyrrolidin-1-ium-1-yl) N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioate Traditional Name: N-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)thiocarbamic acid S-(1-methylpyrrolidin-1-ium-1-yl) ester Formula: C18H24N3O3S+ MolecularWeight: 362.46646

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)NC(=O)S[N+]3(CCCC3)C)O)C

Isomeric SMILES

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)NC(=O)S[N+]3(CCCC3)C)O)C

InChI

InChI=1S/C18H23N3O3S/c1-18(2)16(22)15(13-10-12(11-19)6-7-14(13)24-18)20-17(23)25-21(3)8-4-5-9-21/h6-7,10,15-16,22H,4-5,8-9H2,1-3H3/p+1