66878816 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 16 7 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 4 9 6 9 13 9 10 10 11 35 36 11 19 20 8 10 21 22 12 15 23 24 14 25 26 27 28 16 18 17 29 17 30 31 32 33 34 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 6.1808 6.0875 4.7026 5.5116 8.4833 7.082 3.732 3.732 5.6808 4.5981 7.4888 2.866 5.4997 2.866 4.5981 3.732 4.5981 2 7.0388 7.6836 3.52 3.1215 7.532 6.8872 2.3291 6.0013 5.1353 4.9981 5.135 3.732 5.135 1.69 1.4631 2.31 8.7354 8.8477 0.1839 1.9635 0.842 -0.5592 3.0861 2.068 -0.6525 -1.6525 1.0499 -0.1525 2.9816 -2.1525 2.7725 -3.1525 -2.1525 -3.6525 -3.1525 -3.6525 1.4495 1.918 -0.0699 -0.7602 3.6 3.1316 -1.8425 3.1369 3.2741 2.4081 -1.8425 -4.2725 -3.4625 -3.1156 -3.9625 -4.1894 3.6525 2.5845 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 8 8 12 14 15 16 4 9 9 10 10 12 15 14 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 251 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 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240002D0092000A80988803800888868228099119420002890020888071080C00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-methyl-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'-methyl-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>&apos;-methyl-<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'-methyl-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'-methyl-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 2-aminoethyl-methyl-[3-(3-methylbenzyl)-1,2,4-thiadiazol-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18N4S/c1-10-4-3-5-11(8-10)9-12-15-13(18-16-12)17(2)7-6-14/h3-5,8H,6-7,9,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJWYBKQUBYOPRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.12521776 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)CC2=NSC(=N2)N(C)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)CC2=NSC(=N2)N(C)CCN 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 2021.05.07 262.12521776 18 0 0 0 0 0 0 0 1 -1