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

Systemtic Name: 1-(phenylmethyl)thiourea; 2,2,6-trimethyl-6-(3-oxidanylpentan-3-yl)oxane-3-carboxylic acid Openeye Name: benzylthiourea; 6-(1-ethyl-1-hydroxy-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid CAS Name: 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyl-3-oxanecarboxylic acid; (phenylmethyl)thiourea IUPAC Name: benzylthiourea; 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylic acid Traditional Name: benzylthiourea; 6-(1-ethyl-1-hydroxy-propyl)-2,2,6-trimethyl-tetrahydropyran-3-carboxylic acid Formula: C22H36N2O4S MolecularWeight: 424.59724

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

Isomeric SMILES

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

InChI

InChI=1S/C14H26O4.C8H10N2S/c1-6-14(17,7-2)13(5)9-8-10(11(15)16)12(3,4)18-13;9-8(11)10-6-7-4-2-1-3-5-7/h10,17H,6-9H2,1-5H3,(H,15,16);1-5H,6H2,(H3,9,10,11)