59088008 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 17 17 19 20 20 21 21 21 22 23 24 24 24 18 19 15 18 40 16 18 43 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 41 42 19 20 22 23 44 22 23 24 45 46 47 48 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 2 1 1 2 1 2 1 1 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 7.1962 3.732 6.3301 5.4641 7.1962 7.1962 7.1962 8.1962 6.1962 6.3301 8.0622 7.1962 6.3301 8.0622 7.1962 5.4641 4.5981 6.3301 3.732 4.5981 2.866 2.866 3.732 2 7.8162 7.1962 6.5762 8.1962 8.8162 8.1962 6.1962 5.5762 6.1962 5.7932 8.5991 5.7932 8.5991 7.4082 7.8067 5.7932 5.6762 6.0747 4.9272 5.135 2.3291 3.732 1.69 1.4631 2.31 -2 -2 -0.5 -2 4 3 5 4 4 2.5 2.5 1 1.5 1.5 -0 -3 -3.5 -1.5 -3 -4.5 -4.5 -3.5 -5 -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 -4.4631 -5.31 -5.5369 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 12 12 17 17 19 20 21 21 10 11 13 14 13 14 19 20 22 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B0100400000000000000000000000000000000000306000000000000000014000001D04100000000E00C1180C330082C000008402204200008200002000090888800804888820228091118420086880020888071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluoro-4-methyl-phenyl)methyl]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluoro-4-methylphenyl)methyl]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-<I>tert</I>-butylphenyl)methyl]-3-[(2-fluoro-4-methylphenyl)methyl]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluoro-4-methylphenyl)methyl]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(4-tert-butylphenyl)methyl]-3-[(2-fluoranyl-4-methyl-phenyl)methyl]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-tert-butylbenzyl)-3-(2-fluoro-4-methyl-benzyl)thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25FN2S/c1-14-5-8-16(18(21)11-14)13-23-19(24)22-12-15-6-9-17(10-7-15)20(2,3)4/h5-11H,12-13H2,1-4H3,(H2,22,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OWVATCQGMBEUBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.17224814 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H25FN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.17224814 24 0 0 0 0 0 0 0 1 -1