65270239 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 16 7 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 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 4 8 6 7 8 8 12 12 10 35 36 9 20 21 10 22 23 14 15 24 25 12 13 26 27 16 28 29 17 30 18 31 32 33 34 19 37 19 38 39 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 38 39 2.923 3.732 4.5411 3.232 6.3301 2.866 4.5981 3.732 2.866 5.4641 4.8198 4.232 4.4131 2 3.732 5.0009 2 3.732 2.866 2.654 2.2554 4.1996 4.9966 5.8626 5.0656 5.2505 5.3338 3.9824 3.8991 1.4631 4.269 5.5025 5.3653 4.4993 6.8671 6.3301 1.4631 4.269 2.866 0.8026 -0.7852 0.8026 1.7536 -1.2852 -1.2852 -1.2852 0.2148 -2.2852 -0.7852 2.5626 1.7536 3.4762 -2.7852 -2.7852 4.2852 -3.7852 -3.7852 -4.2852 -0.7026 -1.3929 -1.7602 -1.7602 -0.3103 -0.3103 2.1167 2.9094 3.9222 3.1295 -2.4752 -2.4752 3.9208 4.7868 4.6496 -0.9752 -1.9052 -4.0952 -4.0952 -4.9052 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 9 9 14 15 17 18 4 8 8 12 12 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000A80988803804888868228099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-benzyl-N'-(3-propyl-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'-(phenylmethyl)-N'-(3-propyl-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>&apos;-benzyl-<I>N</I>&apos;-(3-propyl-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'-benzyl-N'-(3-propyl-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'-(phenylmethyl)-N'-(3-propyl-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 2-aminoethyl-benzyl-(3-propyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20N4S/c1-2-6-13-16-14(19-17-13)18(10-9-15)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQQHZJXNZVXPAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.14086783 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H20N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)N(CCN)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.14086783 19 0 0 0 0 0 0 0 1 -1