66879113 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 5 9 6 8 9 7 12 28 9 13 13 7 22 23 24 25 11 26 27 13 14 29 30 31 32 33 16 34 35 15 17 18 36 38 39 40 19 37 20 21 20 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 6.1808 6.0875 8.4833 4.7026 5.5116 7.082 7.4888 5.4997 5.6808 3.732 5.9064 8.89 4.5981 3.732 2.866 9.8845 4.5981 2.866 4.5981 3.732 2 7.0388 7.6836 7.532 6.8872 4.9857 5.069 8.8477 3.52 3.1215 6.4728 6.1586 5.34 8.9333 8.2884 2.3291 5.135 9.9493 10.5011 9.8197 5.135 3.732 1.69 1.4631 2.31 -0.0419 1.7376 2.8602 0.6162 -0.7851 1.8422 2.7557 2.5467 0.8241 -0.8783 3.4602 3.7738 -0.3783 -1.8783 -2.3783 3.8783 -2.3783 -3.3783 -3.3783 -3.8783 -3.8783 1.2237 1.6922 3.3742 2.9057 2.8934 2.1007 2.3587 -0.2957 -0.986 3.208 4.0266 3.7124 4.3923 3.9238 -2.0683 -2.0683 3.2617 3.9431 4.4949 -3.6883 -4.4983 -3.3414 -4.1883 -4.4153 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 14 14 15 17 18 19 5 9 9 13 13 15 17 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087C81000A4022262240002D0092000A80988803800888868228099119420002890028888071080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-(m-tolylmethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>&apos;-diethyl-<I>N</I>&apos;-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl-[2-(ethylamino)ethyl]-[3-(3-methylbenzyl)-1,2,4-thiadiazol-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H24N4S/c1-4-17-9-10-20(5-2)16-18-15(19-21-16)12-14-8-6-7-13(3)11-14/h6-8,11,17H,4-5,9-10,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPKNKXMWLFVVDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.17216796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H24N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCCN(CC)C1=NC(=NS1)CC2=CC=CC(=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCCN(CC)C1=NC(=NS1)CC2=CC=CC(=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.17216796 21 0 0 0 0 0 0 0 1 -1