4098 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 9 16 5 7 8 6 10 11 8 17 6 19 20 21 22 9 23 24 12 13 25 26 27 28 29 30 15 31 14 32 16 33 18 34 35 18 36 37 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 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 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 2.2478 8.4497 8.4497 -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 -1.2688 0.69 2.31 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 9 12 13 14 15 17 9 16 8 17 12 13 15 14 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 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 00000371E07300004000000000000000000000000001200000002C000000000000000001E000001C04000000000800C55204BFB193081008A400326764008380A9310A3049D8383864988860E2E09991942008688002E8C8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-(2-pyridyl)-N'-(2-thienylmethyl)ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-(2-pyridinyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-pyridin-2-yl-<I>N</I>&apos;-(thiophen-2-ylmethyl)ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[2-[2-pyridyl(2-thenyl)amino]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HNJJXZKZRAWDPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.12996879 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H19N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN(CC1=CC=CS1)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 2021.10.14 261.12996879 18 0 0 0 0 0 0 0 1 -1