16194136 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 17 16 8 7 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 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 26 26 26 27 27 27 24 13 20 25 12 15 17 21 22 19 25 49 8 9 28 29 10 30 31 11 32 33 12 13 12 34 35 14 15 16 18 23 38 19 36 37 24 39 40 41 25 42 43 26 44 45 27 46 47 24 48 50 51 52 53 54 55 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 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 8.9942 5.4641 5.4641 5.4641 2.866 3.732 2.7981 3.7041 2.7981 4.5981 3.7041 4.5981 5.4641 6.3301 6.3301 7.2241 2.866 7.2241 3.732 4.5981 2 3.732 8.1301 8.1301 4.5981 2 3.732 2.589 2.1872 4.1087 3.3105 2.1872 2.589 3.3105 4.1087 2.2554 2.654 7.2169 7.2169 4.3426 3.9441 3.9875 4.386 1.3894 1.788 3.9441 4.3426 8.6659 3.1951 2.62 2 1.38 4.352 3.732 3.112 -4.5068 -1.4827 0.5173 -4.4827 3.0173 0.5173 -2.9618 -2.448 -4.0035 -2.9827 -4.5173 -3.9827 -2.4827 -2.9827 -3.9827 -2.448 2.0173 -4.5173 1.5173 -0.9827 3.5173 3.5173 -2.9618 -4.0035 0.0173 4.5173 4.5173 -2.3782 -3.068 -1.9782 -1.969 -3.8974 -4.5872 -4.9963 -4.9871 2.125 1.4347 -1.828 -5.1373 1.4097 2.0999 -0.875 -1.5653 3.625 2.9347 2.9347 3.625 -2.6498 0.2073 4.5173 5.1373 4.5173 4.5173 5.1373 4.5173 8 8 8 8 8 8 8 8 8 8 8 4 4 10 10 13 14 14 15 16 18 23 12 15 12 13 14 15 16 18 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 476 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20004400000000000000000000000000000000003C6080000000000000B1F000001E06100000000C0AC5DE24B2C1F3C81008A80325725400828020210F300898B03866980860E2E1939194200C609600E8C8071080C00E04000000020200000800000004040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[2-(diethylamino)ethyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-<I>N</I>-[2-(diethylamino)ethyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[2-(diethylamino)ethyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[2-(diethylamino)ethyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H28ClN3OS/c1-3-25(4-2)12-11-23-20(26)14-27-21-16-7-5-6-8-18(16)24-19-13-15(22)9-10-17(19)21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TUBJXKBDAVRNIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1641614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H28ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1641614 27 0 0 0 0 0 0 0 1 -1