59087998 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 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 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 16 16 18 18 19 19 20 20 20 21 22 23 23 23 17 14 17 39 15 17 42 5 6 7 8 9 10 24 25 26 27 28 29 30 31 32 12 33 13 34 12 13 14 35 36 37 38 16 40 41 18 19 21 43 22 44 21 22 23 45 46 47 48 49 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 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 7.1962 6.3301 5.4641 7.1962 7.1962 7.1962 8.1962 6.1962 8.0622 6.3301 7.1962 8.0622 6.3301 7.1962 5.4641 4.5981 6.3301 4.5981 3.732 2.866 3.732 2.866 2 7.8162 7.1962 6.5762 8.1962 8.8162 8.1962 6.1962 5.5762 6.1962 8.5991 5.7932 8.5991 5.7932 7.4082 7.8067 5.7932 5.6762 6.0747 4.9272 5.135 3.732 3.732 2.3291 1.69 1.4631 2.31 -2 -0.5 -2 4 3 5 4 4 2.5 2.5 1 1.5 1.5 -0 -3 -3.5 -1.5 -4.5 -3 -4.5 -5 -3.5 -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 -2.38 -5.62 -3.19 -4.4631 -5.31 -5.5369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 11 16 16 18 19 20 20 9 10 12 13 12 13 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 358 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000400000000000000000000000000000000000306000000000000000014000001C04100000000E00C11804330082C000008402204200008200002000090888800804888820228091118420086880020888071080C00FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-(p-tolylmethyl)thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(4-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-[(4-methylphenyl)methyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylbenzyl)-3-(4-methylbenzyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2S/c1-15-5-7-16(8-6-15)13-21-19(23)22-14-17-9-11-18(12-10-17)20(2,3)4/h5-12H,13-14H2,1-4H3,(H2,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WCUCZHBHMFAWRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.18167001 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CNC(=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)CNC(=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 2021.10.14 326.18167001 23 0 0 0 0 0 0 0 1 -1