1-(phenylmethyl)thiourea; 2,2,6-trimethyl-6-(2-methyl-1-oxidanyl-propyl)oxane-3-carboxylic acid

Systemtic Name: 1-(phenylmethyl)thiourea; 2,2,6-trimethyl-6-(2-methyl-1-oxidanyl-propyl)oxane-3-carboxylic acid Openeye Name: benzylthiourea; 6-(1-hydroxy-2-methyl-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid CAS Name: 6-(1-hydroxy-2-methylpropyl)-2,2,6-trimethyl-3-oxanecarboxylic acid; (phenylmethyl)thiourea IUPAC Name: benzylthiourea; 6-(1-hydroxy-2-methylpropyl)-2,2,6-trimethyloxane-3-carboxylic acid Traditional Name: benzylthiourea; 6-(1-hydroxy-2-methyl-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid Formula: C21H34N2O4S MolecularWeight: 410.57066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H24O4.C8H10N2S/c1-8(2)10(14)13(5)7-6-9(11(15)16)12(3,4)17-13;9-8(11)10-6-7-4-2-1-3-5-7/h8-10,14H,6-7H2,1-5H3,(H,15,16);1-5H,6H2,(H3,9,10,11)