45107068 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 53 54 55 56 57 16 8 8 8 7 7 7 7 6 6 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 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 21 22 23 25 25 26 26 27 27 28 28 28 29 30 31 31 31 24 9 16 18 22 49 13 14 18 7 15 24 48 24 25 50 10 11 12 13 32 33 14 34 35 15 36 37 38 39 40 41 17 17 19 20 21 23 42 22 43 44 45 46 23 47 26 27 29 51 30 52 29 30 31 53 54 55 56 57 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 6 -1 7 15 17 12 2 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 53 54 55 56 57 7.2482 2.918 4.6501 2.9059 3.7841 5.5161 6.3821 8.1142 3.7841 2.918 4.6501 4.6501 2.918 4.6501 4.6501 2.918 3.7841 3.7841 2.008 3.8001 2.918 2.9021 2 7.2482 8.9802 9.8462 8.9802 10.7123 10.7123 9.8462 11.5783 2.706 2.3074 5.2607 4.8621 4.8621 5.2607 2.3074 2.706 4.8621 5.2607 1.4747 4.3406 2.608 2.3811 3.228 1.4619 6.3821 2.3702 8.1142 9.8462 8.4433 11.2492 9.8462 11.8883 12.1152 11.2683 2.3093 -0.1907 -4.1907 3.8786 -2.6907 1.3093 0.8093 0.8093 -0.6907 -1.1907 -1.1907 -0.1907 -2.1907 -2.1907 0.8093 0.8093 1.3093 -3.6907 1.3162 2.3508 -4.1907 2.8786 2.3578 1.3093 1.3093 0.8093 2.3093 2.3093 1.3093 2.8093 2.8093 -0.6081 -1.2983 -1.2983 -0.6081 -0.7733 -0.083 -2.083 -2.7733 -2.7733 -2.083 1 2.6546 -3.6537 -4.5007 -4.7276 2.6657 0.1893 4.1907 0.1893 0.1893 2.6193 0.9993 3.4293 2.2724 3.1193 3.3463 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 19 20 22 25 25 26 27 28 28 17 19 20 23 22 23 26 27 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000000000000003C6881000000000000914000001E04180800000C4CC1980433C683E20600AC03257250009208002122090C88003E6C988C26A2C6B19B867828F6DE13C8F827D0C0F00E09000100000800001200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(1'-acetyl-6-hydroxy-spiro[chromane-2,4'-piperidine]-4-ylidene)amino]-3-(p-tolyl)thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(1'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]ylidene)amino]-3-(4-methylphenyl)thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>E</I>)-(1&apos;-acetyl-6-hydroxyspiro[3<I>H</I>-chromene-2,4&apos;-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(1'-ethanoyl-6-oxidanyl-spiro[3H-chromene-2,4'-piperidine]-4-ylidene)amino]-3-(4-methylphenyl)thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(1'-acetyl-6-hydroxy-spiro[chroman-2,4'-piperidine]-4-ylidene)amino]-3-(p-tolyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N4O3S/c1-15-3-5-17(6-4-15)24-22(31)26-25-20-14-23(9-11-27(12-10-23)16(2)28)30-21-8-7-18(29)13-19(20)21/h3-8,13,29H,9-12,14H2,1-2H3,(H2,24,26,31)/b25-20+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OYHRYVPSYREGSG-LKUDQCMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.17256188 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=S)NN=C2CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=S)N/N=C/2\CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.17256188 31 0 0 0 1 1 0 0 1 -1