59088079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 19 24 15 19 42 17 19 45 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 15 36 37 38 39 17 18 40 41 43 44 20 21 22 46 23 47 24 48 24 49 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5.4641 2.866 4.5981 3.732 5.4641 5.4641 5.4641 6.4641 4.4641 4.5981 6.3301 5.4641 4.5981 6.3301 5.4641 2.866 3.732 2.866 4.5981 3.732 2 3.732 2 2.866 6.0841 5.4641 4.8441 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 4.0611 6.8671 4.0611 6.8671 5.6762 6.0747 2.654 2.2554 4.0611 3.9441 4.3426 3.1951 4.269 1.4631 4.269 1.4631 -0.75 -6.25 0.75 -0.75 5.25 4.25 6.25 5.25 5.25 3.75 3.75 2.25 2.75 2.75 1.25 -2.25 -1.75 -3.25 -0.25 -3.75 -3.75 -4.75 -4.75 -5.25 6.25 6.87 6.25 4.63 5.25 5.87 5.87 5.25 4.63 4.06 4.06 2.44 2.44 0.6674 1.3577 -1.6674 -2.3577 1.06 -2.3326 -1.6423 -0.44 -3.44 -3.44 -5.06 -5.06 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 12 12 18 18 20 21 22 23 10 11 13 14 13 14 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0100400000000000000000000000000000000000306000000000000000014000001D04100000000E00C1180C330082C000008402204200008200002000090888800804888820228091118420086890020888071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-<I>tert</I>-butylphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylbenzyl)-3-[2-(4-fluorophenyl)ethyl]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H25FN2S/c1-20(2,3)17-8-4-16(5-9-17)14-23-19(24)22-13-12-15-6-10-18(21)11-7-15/h4-11H,12-14H2,1-3H3,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBHIZPXDDKCCFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.17224814 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H25FN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCCC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCCC2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.17224814 24 0 0 0 0 0 0 0 1 -1