59088045 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 20 21 21 22 23 23 24 25 25 25 19 20 22 16 19 41 17 19 44 7 8 9 10 11 12 26 27 28 29 30 31 32 33 34 14 35 15 36 14 15 16 37 38 39 40 18 42 43 20 22 21 23 25 24 24 45 46 47 48 49 2 1 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 2 1 1 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 3.732 2 5.4641 5.4641 4.5981 8.9282 8.0622 9.7942 8.4282 9.4282 7.1962 8.0622 6.3301 6.3301 7.1962 5.4641 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 4.5981 2 10.1042 10.3312 9.4842 8.9651 8.1182 7.8913 8.8913 9.7382 9.9651 7.1962 8.5991 5.7932 7.1962 5.252 4.8535 6.001 3.52 3.1215 5.135 3.732 5.135 1.69 1.4631 2.31 0.567 -2.433 -2.433 0.567 -0.933 3.567 3.067 4.067 4.433 2.701 3.567 2.067 2.067 3.067 1.567 1.567 -1.433 -2.433 0.067 -2.933 -3.933 -2.933 -4.433 -3.933 -4.433 3.53 4.377 4.6039 4.743 4.97 4.123 2.391 2.164 3.011 4.187 1.757 3.377 0.947 2.1496 1.4593 0.257 -0.8504 -1.5407 -1.243 -5.053 -4.243 -3.8961 -4.743 -4.97 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 12 13 13 18 18 20 21 22 23 11 12 14 15 14 15 20 22 21 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B0180400000000000000000000000000000000000306000000000000000014000001D04100000000E00C1180C330082C000008402204200008200002000090888800804888820228091118420086880020888071080C00FC0000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(2,6-difluoro-3-methyl-phenyl)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-[(2,6-difluoro-3-methylphenyl)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-[(2,6-difluoro-3-methylphenyl)methyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2,6-bis(fluoranyl)-3-methyl-phenyl]methyl]-3-[(4-tert-butylphenyl)methyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylbenzyl)-3-(2,6-difluoro-3-methyl-benzyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24F2N2S/c1-13-5-10-17(21)16(18(13)22)12-24-19(25)23-11-14-6-8-15(9-7-14)20(2,3)4/h5-10H,11-12H2,1-4H3,(H2,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JXTQXBOOKWOIBF-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 2021.10.14 362.16282627 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24F2N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C=C1)F)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(C=C1)F)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)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 2021.10.14 362.16282627 25 0 0 0 0 0 0 0 1 -1