66878742 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 9 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 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 5 9 18 7 9 13 9 11 11 10 30 31 10 19 20 11 12 21 22 23 24 14 15 25 26 27 16 28 17 29 18 32 18 33 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 1 1 1 2 1 2 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 2.866 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 0.6839 -4.1525 2.4635 1.342 -0.0592 3.5861 2.568 -0.1525 1.5499 3.4816 0.3475 -1.1525 3.2725 -1.6525 -1.6525 -2.6525 -2.6525 -3.1525 1.9495 2.418 0.4301 -0.2602 4.1001 3.6316 3.6369 3.7741 2.9081 -1.3425 -1.3425 4.1525 3.0845 -2.9625 -2.9625 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 12 12 14 15 16 17 5 9 9 11 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 248 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C073810040000000000000000000000000016000000030000000000000000001C000001D04104000000C00C11B0C331087481000A4022262240002D0092000A80988803800888868228099119420002890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[3-[(4-fluorophenyl)methyl]-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'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-[3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methyl-ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethyl-[3-(4-fluorobenzyl)-1,2,4-thiadiazol-5-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H15FN4S/c1-17(7-6-14)12-15-11(16-18-12)8-9-2-4-10(13)5-3-9/h2-5H,6-8,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XLKDWEJHRRHLQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.10014583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCN)C1=NC(=NS1)CC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCN)C1=NC(=NS1)CC2=CC=C(C=C2)F 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 2021.05.07 266.10014583 18 0 0 0 0 0 0 0 1 -1