66879395 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 4 5 5 5 6 6 6 7 7 7 7 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 8 6 8 12 8 10 10 9 29 30 9 18 19 10 11 20 21 22 23 13 14 24 25 26 15 27 16 28 17 31 17 32 33 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.3147 5.2215 3.8366 4.6456 7.6172 6.216 2.866 4.8147 6.6227 3.732 2.866 4.6337 2 3.732 2 3.732 2.866 6.1727 6.8176 2.654 2.2554 6.666 6.0211 5.1353 4.2693 4.1321 1.4631 4.269 7.8694 7.9817 1.4631 4.269 2.866 0.1839 1.9635 0.842 -0.5592 3.0861 2.068 -0.6525 1.0499 2.9816 -0.1525 -1.6525 2.7725 -2.1525 -2.1525 -3.1525 -3.1525 -3.6525 1.4495 1.918 -0.0699 -0.7602 3.6 3.1316 3.1369 3.2741 2.4081 -1.8425 -1.8425 3.6525 2.5845 -3.4625 -3.4625 -4.2725 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 11 11 13 14 15 16 4 8 8 10 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 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 1 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 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240002D0092000A80988803800888868228099119420002890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N'-methyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-methyl-N'-[3-(phenylmethyl)-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;-(3-benzyl-1,2,4-thiadiazol-5-yl)-<I>N</I>&apos;-methylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N'-methylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-methyl-N'-[3-(phenylmethyl)-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-(3-benzyl-1,2,4-thiadiazol-5-yl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N4S/c1-16(8-7-13)12-14-11(15-17-12)9-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFXKOCUELKRTFJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 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 CN(CCN)C1=NC(=NS1)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCN)C1=NC(=NS1)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 2021.05.07 248.10956770 17 0 0 0 0 0 0 0 1 -1