4-[[(4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)azaniumylcarbothioylamino]methyl]benzoate

Systemtic Name: 4-[[(4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)azaniumylcarbothioylamino]methyl]benzoate Openeye Name: 4-[[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)ammoniocarbothioylamino]methyl]benzoate CAS Name: 4-[[[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-ylidene)ammonio-sulfanylidenemethyl]amino]methyl]benzoate IUPAC Name: 4-[[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)azaniumylcarbothioylamino]methyl]benzoate Traditional Name: 4-[[(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)ammoniocarbothioylamino]methyl]benzoate Formula: C19H20N2O4S MolecularWeight: 372.4381

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CCC(=[NH+]C(=S)NCC3=CC=C(C=C3)C(=O)[O-])CC2OC(=C1)O

Isomeric SMILES

CC1=C2CCC(=[NH+]C(=S)NCC3=CC=C(C=C3)C(=O)[O-])CC2OC(=C1)O

InChI

InChI=1S/C19H20N2O4S/c1-11-8-17(22)25-16-9-14(6-7-15(11)16)21-19(26)20-10-12-2-4-13(5-3-12)18(23)24/h2-5,8,16,22H,6-7,9-10H2,1H3,(H,20,26)(H,23,24)