59906685 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 16 9 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 17 17 18 18 19 19 19 20 20 21 21 13 22 6 13 31 9 13 32 6 7 23 24 25 26 11 12 9 10 27 28 29 30 17 18 15 33 16 34 15 16 19 35 36 20 37 21 38 39 40 41 22 42 22 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 5.4641 2.866 4.5981 3.732 5.4641 5.4641 6.3301 2.866 3.732 2.866 7.1962 6.3301 4.5981 8.0622 8.0622 7.1962 2 3.732 8.9282 2 3.732 2.866 5.252 4.8535 5.6762 6.0747 2.654 2.2554 3.9441 4.3426 4.0611 3.1951 7.1962 5.7932 8.5991 7.1962 1.4631 4.269 9.2382 9.4651 8.6182 1.4631 4.269 0.25 -5.25 1.75 0.25 3.25 2.25 3.75 -1.25 -0.75 -2.25 3.25 4.75 0.75 4.75 3.75 5.25 -2.75 -2.75 5.25 -3.75 -3.75 -4.25 3.8326 3.1423 1.6674 2.3577 -0.6674 -1.3577 -1.3326 -0.6423 2.06 0.56 2.63 5.06 3.44 5.87 -2.44 -2.44 4.7131 5.56 5.7869 -4.06 -4.06 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 12 14 14 17 18 20 21 11 12 17 18 15 16 15 16 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 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 00000371E07B0100400000000000000000000000000000000000306000000000000000014000001D04100000000C00C1180C330082C000008402204200000200002000090888800800888820228091118420002890020888071080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(p-tolyl)ethyl]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-fluorophenyl)ethyl]-3-[2-(p-tolyl)ethyl]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21FN2S/c1-14-2-4-15(5-3-14)10-12-20-18(22)21-13-11-16-6-8-17(19)9-7-16/h2-9H,10-13H2,1H3,(H2,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YROWVMWNJHSIKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.14094801 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21FN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC(=S)NCCC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC(=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 2021.10.14 316.14094801 22 0 0 0 0 0 0 0 1 -1