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

Systemtic Name: 1-[(4-nitrophenyl)methyl]thiourea; 2,2,6-trimethyl-6-(3-oxidanylpentan-3-yl)oxane-3-carboxylic acid Openeye Name: 6-(1-ethyl-1-hydroxy-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid; (4-nitrophenyl)methylthiourea CAS Name: 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyl-3-oxanecarboxylic acid; (4-nitrophenyl)methylthiourea IUPAC Name: 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylic acid; (4-nitrophenyl)methylthiourea Traditional Name: 6-(1-ethyl-1-hydroxy-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid; (4-nitrobenzyl)thiourea Formula: C22H35N3O6S MolecularWeight: 469.5948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H26O4.C8H9N3O2S/c1-6-14(17,7-2)13(5)9-8-10(11(15)16)12(3,4)18-13;9-8(14)10-5-6-1-3-7(4-2-6)11(12)13/h10,17H,6-9H2,1-5H3,(H,15,16);1-4H,5H2,(H3,9,10,14)