(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate

Systemtic Name: (7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Openeye Name: 3-[(1S)-1,5-dimethylhexyl]-2-[(7,8-dimethyl-2-oxo-chromen-4-yl)methyl]isothiourea CAS Name: N'-[(2S)-6-methylheptan-2-yl]carbamimidothioic acid (7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name: (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Traditional Name: 3-[(1S)-1,5-dimethylhexyl]-2-[(2-keto-7,8-dimethyl-chromen-4-yl)methyl]isothiourea Formula: C21H30N2O2S MolecularWeight: 374.5401

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)CSC(=NC(C)CCCC(C)C)N)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)CSC(=N[C@@H](C)CCCC(C)C)N)C

InChI

InChI=1S/C21H30N2O2S/c1-13(2)7-6-8-15(4)23-21(22)26-12-17-11-19(24)25-20-16(5)14(3)9-10-18(17)20/h9-11,13,15H,6-8,12H2,1-5H3,(H2,22,23)/t15-/m0/s1