66879762 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 13 13 14 14 15 15 16 16 17 5 11 7 11 21 6 27 28 11 12 12 7 8 18 19 20 22 23 24 10 12 25 26 13 14 15 29 16 30 17 31 17 32 33 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 3 7 8 18 3 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 5.3147 5.2215 7.6172 3.8366 4.6456 6.6227 6.216 6.0349 2.866 2.866 4.8147 3.732 3.732 2 3.732 2 2.866 6.9872 6.1727 6.8176 4.857 6.5365 5.6705 5.5334 2.654 2.2554 7.8694 7.9817 4.269 1.4631 4.269 1.4631 2.866 0.1149 1.8944 3.017 0.773 -0.6283 2.9125 1.999 3.7215 -0.7215 -1.7215 0.9809 -0.2215 -2.2215 -2.2215 -3.2215 -3.2215 -3.7215 2.4109 1.3805 1.849 2.396 4.086 4.2231 3.3571 -0.1389 -0.8292 3.5834 2.5155 -1.9115 -1.9115 -3.5315 -3.5315 -4.3415 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 10 10 13 14 15 16 5 11 11 12 12 3 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 221 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C11B04331086C81000A4022262240002D0092000A90988803800888868228099119420002890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N-(3-benzyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminopropyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N4S/c1-9(13)8-14-12-15-11(16-17-12)7-10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLZHVHRAESHVLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.10956770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CNC1=NC(=NS1)CC2=CC=CC=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.10956770 17 1 0 1 0 0 0 0 1 -1