20179591 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 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 17 24 5 17 31 17 18 43 6 7 25 10 11 14 26 27 9 15 16 28 12 13 12 29 13 30 32 33 34 35 36 37 38 39 40 41 42 19 44 45 20 21 22 46 23 47 24 48 24 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 3 6 7 25 3 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 2.866 8.0622 3.732 4.5981 2.866 2.866 2 2.866 2.866 2 3.732 2 3.732 2 2 3.732 3.732 4.5981 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 2.866 1.3894 1.788 2.866 1.4631 4.269 4.269 1.4631 4.269 2.62 2 1.38 1.69 1.4631 2.31 3.422 4.269 4.042 5.135 4.386 3.9875 6.3301 4.9272 7.7331 6.3301 1.75 4.75 0.25 1.75 -0.25 -1.25 0.25 -4.25 -3.25 -1.75 -1.75 -2.75 -2.75 1.25 -4.75 -4.75 1.25 2.75 3.25 2.75 4.25 3.25 4.75 4.25 0.37 0.3577 -0.3326 -4.87 -1.44 -1.44 -0.06 -3.06 -3.06 1.25 1.87 1.25 -4.2131 -5.06 -5.2869 -5.2869 -5.06 -4.2131 1.44 3.3326 2.6423 2.13 4.56 2.94 5.37 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 9 9 10 11 19 19 20 21 22 23 7 10 11 12 13 12 13 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 2021.10.14 372 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 00000371E07B0100400000000000000000000000000000000000306000000000000000014000001D04100000000D28C1180C330082C000008402204200008200002000090888800804888820228091118420086890020888071080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-fluorophenyl)methyl]-3-[1-(4-isopropylphenyl)propyl]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorobenzyl)-3-(1-p-cumenylpropyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H25FN2S/c1-4-19(17-9-7-16(8-10-17)14(2)3)23-20(24)22-13-15-5-11-18(21)12-6-15/h5-12,14,19H,4,13H2,1-3H3,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDTQCNLPWMYNNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 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 CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NCC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NCC2=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 1 0 1 0 0 0 0 1 -1