1-(phenylmethyl)thiourea; 2,2,6-trimethyl-6-(2-oxidanylpropan-2-yl)oxane-3-carboxylic acid

Systemtic Name: 1-(phenylmethyl)thiourea; 2,2,6-trimethyl-6-(2-oxidanylpropan-2-yl)oxane-3-carboxylic acid Openeye Name: benzylthiourea; 6-(1-hydroxy-1-methyl-ethyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid CAS Name: 6-(2-hydroxypropan-2-yl)-2,2,6-trimethyl-3-oxanecarboxylic acid; (phenylmethyl)thiourea IUPAC Name: benzylthiourea; 6-(2-hydroxypropan-2-yl)-2,2,6-trimethyloxane-3-carboxylic acid Traditional Name: benzylthiourea; 6-(1-hydroxy-1-methyl-ethyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid Formula: C20H32N2O4S MolecularWeight: 396.54408

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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=C(C=C1)CNC(=S)N

Isomeric SMILES

CC1(C(CCC(O1)(C)C(C)(C)O)C(=O)O)C.C1=CC=C(C=C1)CNC(=S)N

InChI

InChI=1S/C12H22O4.C8H10N2S/c1-10(2)8(9(13)14)6-7-12(5,16-10)11(3,4)15;9-8(11)10-6-7-4-2-1-3-5-7/h8,15H,6-7H2,1-5H3,(H,13,14);1-5H,6H2,(H3,9,10,11)