59684468 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 50 51 52 16 7 7 6 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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 15 16 16 17 17 19 19 20 20 21 21 21 22 23 24 24 24 18 14 18 44 16 18 45 5 6 7 8 9 10 25 26 27 28 29 30 31 32 33 12 34 13 35 12 13 14 36 37 38 39 16 17 40 41 42 43 19 20 22 46 23 47 22 23 24 48 49 50 51 52 2 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 1 1 2 1 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 50 51 52 5.4641 4.5981 3.732 5.4641 5.4641 5.4641 6.4641 4.4641 4.5981 6.3301 5.4641 4.5981 6.3301 5.4641 2.866 3.732 2.866 4.5981 3.732 2 2.866 3.732 2 2.866 6.0841 5.4641 4.8441 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 4.0611 6.8671 4.0611 6.8671 5.6762 6.0747 2.654 2.2554 3.9441 4.3426 4.0611 3.1951 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 -0.75 0.75 -0.75 5.25 4.25 6.25 5.25 5.25 3.75 3.75 2.25 2.75 2.75 1.25 -2.25 -1.75 -3.25 -0.25 -3.75 -3.75 -5.25 -4.75 -4.75 -6.25 6.25 6.87 6.25 4.63 5.25 5.87 5.87 5.25 4.63 4.06 4.06 2.44 2.44 0.6674 1.3577 -1.6674 -2.3577 -2.3326 -1.6423 1.06 -0.44 -3.44 -3.44 -5.06 -5.06 -6.25 -6.87 -6.25 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 11 17 17 19 20 21 21 9 10 12 13 12 13 19 20 22 23 22 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 1 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 00000371E07B0000400000000000000000000000000000000000306000000000000000014000001C04100000000E00C11804330082C000008402204200008200002000090888800804888820228091118420086890020888071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(p-tolyl)ethyl]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-(4-methylphenyl)ethyl]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-(4-methylphenyl)ethyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylbenzyl)-3-[2-(p-tolyl)ethyl]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H28N2S/c1-16-5-7-17(8-6-16)13-14-22-20(24)23-15-18-9-11-19(12-10-18)21(2,3)4/h5-12H,13-15H2,1-4H3,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KMKLJUOJRQXBED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.19732008 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H28N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC(=S)NCC2=CC=C(C=C2)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCNC(=S)NCC2=CC=C(C=C2)C(C)(C)C 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 2021.10.14 340.19732008 24 0 0 0 0 0 0 0 1 -1