57577724 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 4 8 5 8 20 8 10 10 6 16 17 7 18 19 21 22 23 10 11 12 13 24 14 25 15 26 15 27 28 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 2.366 3.9538 3.675 2.057 3.5471 4.1349 3.7281 3.366 2.866 2.866 2 3.732 2 3.732 2.866 3.1164 3.0331 4.5656 4.6489 4.5704 4.2945 3.476 3.1617 1.4631 4.269 1.4631 4.269 2.866 0.5469 1.3559 -0.4042 -0.4042 2.2694 3.0784 3.992 0.5469 -1.992 -0.992 -2.492 -2.492 -3.492 -3.492 -3.992 2.7154 1.9227 2.6324 3.4251 1.2911 4.2442 4.5584 3.7398 -2.182 -2.182 -3.802 -3.802 -4.612 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 9 9 11 12 13 14 4 8 8 10 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331086C81000A4022262240082D0092000A90988A02804988828A28099118420086890020888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-<I>N</I>-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-phenyl-1,2,4-thiadiazol-5-yl)-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13N3S/c1-2-8-12-11-13-10(14-15-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IGRJIURKZUFBIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.08301860 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=NC(=NS1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=NC(=NS1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.08301860 15 0 0 0 0 0 0 0 1 -1