phenyl N-cyano-N'-[(3S,4R)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]carbamimidothioate

Systemtic Name: phenyl N-cyano-N'-[(3S,4R)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]carbamimidothioate Openeye Name: 1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-2-phenyl-isothiourea CAS Name: N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]carbamimidothioic acid phenyl ester IUPAC Name: phenyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate Traditional Name: 1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-2-phenyl-isothiourea Formula: C20H18N4O2S MolecularWeight: 378.44752

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)SC3=CC=CC=C3)O)C

Isomeric SMILES

CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)SC3=CC=CC=C3)O)C

InChI

InChI=1S/C20H18N4O2S/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)26-20)24-19(23-12-22)27-14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1