1-[(4-nitrophenyl)methyl]thiourea; 2,2,6-trimethyl-6-(2-oxidanylpropan-2-yl)oxane-3-carboxylic acid

Systemtic Name: 1-[(4-nitrophenyl)methyl]thiourea; 2,2,6-trimethyl-6-(2-oxidanylpropan-2-yl)oxane-3-carboxylic acid Openeye Name: 6-(1-hydroxy-1-methyl-ethyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid; (4-nitrophenyl)methylthiourea CAS Name: 6-(2-hydroxypropan-2-yl)-2,2,6-trimethyl-3-oxanecarboxylic acid; (4-nitrophenyl)methylthiourea IUPAC Name: 6-(2-hydroxypropan-2-yl)-2,2,6-trimethyloxane-3-carboxylic acid; (4-nitrophenyl)methylthiourea Traditional Name: 6-(1-hydroxy-1-methyl-ethyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid; (4-nitrobenzyl)thiourea Formula: C20H31N3O6S MolecularWeight: 441.54164

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCC(O1)(C)C(C)(C)O)C(=O)O)C.C1=CC(=CC=C1CNC(=S)N)[N+](=O)[O-]

Isomeric SMILES

CC1(C(CCC(O1)(C)C(C)(C)O)C(=O)O)C.C1=CC(=CC=C1CNC(=S)N)[N+](=O)[O-]

InChI

InChI=1S/C12H22O4.C8H9N3O2S/c1-10(2)8(9(13)14)6-7-12(5,16-10)11(3,4)15;9-8(14)10-5-6-1-3-7(4-2-6)11(12)13/h8,15H,6-7H2,1-5H3,(H,13,14);1-4H,5H2,(H3,9,10,14)