8993 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 17 16 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 17 10 17 6 8 9 7 11 12 9 18 7 20 21 22 23 10 24 25 13 14 26 27 28 29 30 31 16 32 15 33 17 34 19 35 19 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 2.0933 3.4782 5.3147 6.1808 7.0468 5.3147 6.1808 4.4487 6.1808 3.5827 7.0468 5.3147 6.1808 2.6691 2 7.0468 2.5 7.9128 7.9128 4.7042 5.1027 6.7913 6.3928 4.8472 4.0502 6.7368 7.5837 7.3568 5.0047 4.7778 5.6247 5.6438 2.5402 1.3834 7.0468 8.4497 8.4497 -1.616 -0.4945 0.5 -2 0.5 -0.5 -1 1 1 0.5 -2.5 -2.5 2 0.9067 0.1636 2.5 -0.7024 1 2 -0.3923 -1.0826 -1.1077 -0.4174 1.475 1.475 -3.0369 -2.81 -1.9631 -1.9631 -2.81 -3.0369 2.31 1.5132 0.2284 3.12 0.69 2.31 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 9 10 13 14 15 16 18 10 17 9 18 13 14 16 15 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 265 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07300004400000000000000000000000001200000002C000000000000000001E000001C06000000000802C152243FB193081008A400326764008380A9310F3049D8383866988860E2E19B91942008688002E8C8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(5-chloro-2-thienyl)methyl]-N,N-dimethyl-N'-(2-pyridyl)ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(5-chloro-2-thiophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>&apos;-[(5-chlorothiophen-2-yl)methyl]-<I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-pyridin-2-ylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(5-chloranylthiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-yl-ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-chloro-2-thienyl)methyl-[2-(dimethylamino)ethyl]-(2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAEXSWVTEJHRMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.0909965 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H18ClN3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.0909965 19 0 0 0 0 0 0 0 1 -1