59087984 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 16 9 7 7 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 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 17 17 17 18 18 19 20 20 21 21 22 22 23 16 19 15 16 39 16 17 42 6 7 8 9 10 11 24 25 26 27 28 29 30 31 32 13 33 14 34 13 14 15 35 36 37 38 18 40 41 19 20 21 22 43 23 44 23 45 46 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 2 2 1 1 1 1 2 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 6.3301 2.866 5.4641 4.5981 6.3301 6.3301 6.3301 7.3301 5.3301 7.1962 5.4641 6.3301 7.1962 5.4641 6.3301 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 6.9501 6.3301 5.7101 7.3301 7.9501 7.3301 5.3301 4.7101 5.3301 7.7331 4.9272 7.7331 4.9272 6.5422 6.9407 4.9272 4.8101 5.2087 4.0611 4.269 1.4631 2.866 1.4631 -2 -2 -0.5 -2 4 3 5 4 4 2.5 2.5 1 1.5 1.5 -0 -1.5 -3 -3.5 -3 -4.5 -3.5 -5 -4.5 5 5.62 5 3.38 4 4.62 4.62 4 3.38 2.81 2.81 1.19 1.19 -0.5826 0.1077 -0.19 -3.5826 -2.8923 -1.69 -4.81 -3.19 -5.62 -4.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 12 12 18 18 19 20 21 22 10 11 13 14 13 14 19 20 21 22 23 23 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0100400000000000000000000000000000000000306000000000000000014000001D04100000000E00C1180C330082C000008402204200008200002000090888800804888820228091118420086880020888071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluorophenyl)methyl]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-fluorophenyl)methyl]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-fluorophenyl)methyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylbenzyl)-3-(2-fluorobenzyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23FN2S/c1-19(2,3)16-10-8-14(9-11-16)12-21-18(23)22-13-15-6-4-5-7-17(15)20/h4-11H,12-13H2,1-3H3,(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNKBAFOTYVGPGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.15659808 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23FN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2F 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 2021.10.14 330.15659808 23 0 0 0 0 0 0 0 1 -1