66879527 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 8 9 9 12 12 13 13 14 14 15 15 16 16 16 17 5 11 6 11 24 7 16 25 10 11 10 7 18 19 20 21 9 10 22 23 12 13 14 26 15 27 17 28 17 29 30 31 32 33 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 5.3147 5.2215 7.6172 3.8366 4.6456 6.216 6.6227 2.866 2.866 3.732 4.8147 2 3.732 2 3.732 8.024 2.866 6.1727 6.8176 6.666 6.0211 2.654 2.2554 4.857 7.9817 1.4631 4.269 1.4631 4.269 8.5904 8.2762 7.4576 2.866 0.0103 1.7899 2.9125 0.6685 -0.7328 1.8944 2.808 -0.8261 -1.8261 -0.3261 0.8764 -2.3261 -2.3261 -3.3261 -3.3261 3.8261 -3.8261 1.276 1.7444 3.4265 2.958 -0.2435 -0.9337 2.2915 2.4109 -2.0161 -2.0161 -3.6361 -3.6361 3.5739 4.3925 4.0782 -4.4461 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 9 9 12 13 14 15 5 11 10 11 10 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 209 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331086C81000A4022262240002D0092000A90988803800888868228099119420002890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2021.10.14 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 2021.10.14 <I>N</I>&apos;-(3-benzyl-1,2,4-thiadiazol-5-yl)-<I>N</I>-methylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2021.10.14 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 2021.10.14 (3-benzyl-1,2,4-thiadiazol-5-yl)-[2-(methylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N4S/c1-13-7-8-14-12-15-11(16-17-12)9-10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTPATZNYNSTBKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.10956770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCNC1=NC(=NS1)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCNC1=NC(=NS1)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.10956770 17 0 0 0 0 0 0 0 1 -1