N-cyclohexylcyclohexanamine; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid

Systemtic Name: N-cyclohexylcyclohexanamine; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid Openeye Name: N-cyclohexylcyclohexanamine; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid CAS Name: N-cyclohexylcyclohexanamine; 4-[(2-pyrimidinylthio)methyl]benzoic acid IUPAC Name: N-cyclohexylcyclohexanamine; 4-(pyrimidin-2-ylsulfanylmethyl)benzoic acid Traditional Name: dicyclohexylamine; 4-[(2-pyrimidylthio)methyl]benzoic acid Formula: C24H33N3O2S MolecularWeight: 427.60272

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC2CCCCC2.C1=CN=C(N=C1)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1CCC(CC1)NC2CCCCC2.C1=CN=C(N=C1)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H10N2O2S.C12H23N/c15-11(16)10-4-2-9(3-5-10)8-17-12-13-6-1-7-14-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-7H,8H2,(H,15,16);11-13H,1-10H2