66879400 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 3 4 4 5 6 6 6 7 7 9 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 5 8 6 8 10 7 15 28 8 11 11 7 19 20 21 22 11 12 23 24 25 26 27 13 14 16 29 17 30 31 32 33 18 34 18 35 36 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 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 5.3147 5.2215 7.6172 3.8366 4.6456 6.216 6.6227 4.8147 2.866 4.6337 3.732 2.866 2 3.732 8.024 2 3.732 2.866 6.1727 6.8176 6.666 6.0211 2.654 2.2554 5.1353 4.2693 4.1321 7.9817 1.4631 4.269 8.5904 8.2762 7.4576 1.4631 4.269 2.866 0.0103 1.7899 2.9125 0.6685 -0.7328 1.8944 2.808 0.8764 -0.8261 2.5989 -0.3261 -1.8261 -2.3261 -2.3261 3.8261 -3.3261 -3.3261 -3.8261 1.276 1.7444 3.4265 2.958 -0.2435 -0.9337 2.9634 3.1005 2.2345 2.4109 -2.0161 -2.0161 3.5739 4.3925 4.0782 -3.6361 -3.6361 -4.4461 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 12 12 13 14 16 17 5 8 8 11 11 13 14 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087C81000A4022262240002D0092000A80988803800888868228099119420002890020888071080800E00000000000000000000000000000000000000000000 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,N'-dimethyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-dimethyl-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>,<I>N</I>&apos;-dimethylethane-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,N'-dimethylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-dimethyl-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 (3-benzyl-1,2,4-thiadiazol-5-yl)-methyl-[2-(methylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18N4S/c1-14-8-9-17(2)13-15-12(16-18-13)10-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CLFNVPXLLVGPOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 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 CNCCN(C)C1=NC(=NS1)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCCN(C)C1=NC(=NS1)CC2=CC=CC=C2 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 2021.05.07 262.12521776 18 0 0 0 0 0 0 0 1 -1