25272481 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 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 2 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 7 19 20 9 10 11 11 12 12 8 21 22 9 23 24 10 25 26 27 28 29 30 13 14 15 16 31 17 32 18 33 18 34 35 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 29 30 31 32 33 34 35 2.3145 3.6235 3.1235 3.9325 2.6235 2.6235 4.247 2 4.0245 2.2225 3.1235 3.6235 4.2113 3.8045 5.2058 4.3923 5.7936 5.3868 3.3135 4.1082 2.7614 2.0649 4.8056 4.6335 1.6134 1.4414 4.1624 4.6445 1.6025 2.0846 3.1879 5.458 4.1402 6.4102 5.7513 -0.4164 3.3621 1.1714 -0.4164 -1.3674 3.3621 2.5802 2.5802 1.6053 1.6053 0.1714 -1.3674 -2.1764 -3.09 -2.0719 -3.899 -2.8809 -3.7945 3.899 3.7486 3.9665 3.6311 2.3112 3.065 3.065 2.3112 1.0008 1.6053 1.6053 1.0008 -3.1548 -1.5055 -4.4654 -2.8161 -4.2961 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 13 13 14 15 16 17 5 11 11 12 12 14 15 16 17 18 18 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073800040000000000000000000000000016000000030000000058000000001C000001C04104000000C00C11B04311087C81000A4022262240082D0092000A80988A02804988868A280D9119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IENGAZSTLAONAR-UHFFFAOYSA-O 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 2021.05.07 261.11739273 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17N4S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[NH2+]CCN(C1)C2=NC(=NS2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.11739273 18 0 0 0 0 0 0 0 1 -1