9566953 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 37 38 39 40 41 16 16 8 8 7 7 7 7 6 6 6 6 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 13 13 14 14 15 15 17 17 18 18 19 20 20 21 22 22 23 23 23 24 24 25 9 16 21 25 11 12 11 12 13 16 34 35 8 16 20 10 11 26 12 27 28 14 15 17 29 18 30 19 31 19 32 33 21 23 22 24 36 37 38 39 25 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 9 1 10 11 26 3 1 7 -1 8 16 1 6 1 1 8 -1 7 20 21 23 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 37 38 39 40 41 3.3566 2.9013 2.6843 6.2045 4.4444 4.7579 3.1756 3.5823 3.9444 4.9444 3.6354 5.2534 4.4444 5.3104 3.5784 3.7634 5.3104 3.5784 4.4444 2.9945 3.4013 4.3794 2 4.4839 3.5704 3.332 5.5509 4.8796 5.8474 3.0414 5.8474 3.0414 4.4444 5.01 5.1223 4.8402 1.9352 1.3834 2.0648 5.0209 3.4415 -0.31 4.9147 -2.3791 -2.3791 -2.6578 0.7081 1.4126 2.3261 -1.119 -1.119 -2.0701 -2.0701 -3.6578 -4.1578 -4.1578 0.6036 -5.1578 -5.1578 -5.6578 3.1351 4.0487 4.2566 3.0306 5.2511 5.6578 -1.216 -0.9901 -0.5024 -3.8478 -3.8478 -5.4678 -5.4678 -6.2778 1.2745 0.2065 3.8417 3.6472 2.9658 2.414 5.5611 6.2643 8 8 3 8 8 8 8 8 8 8 8 8 2 2 9 13 13 14 15 17 18 21 22 24 21 25 1 14 15 17 18 19 19 22 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 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 00000371E07BB00060000000000000000000000000016240000030000000000000000001C000001E0418000000080885D000B3C183400008AC0125727000830080610A104888193064980820B2E09191842008608420E8C8071500000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thienyl)ethylideneamino]isothiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioic acid (2,5-dioxo-1-phenyl-3-pyrrolidinyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-dioxo-1-phenylpyrrolidin-3-yl) <I>N</I>&apos;-[(<I>E</I>)-1-thiophen-2-ylethylideneamino]carbamimidothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,5-bis(oxidanylidene)-1-phenyl-pyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-diketo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thienyl)ethylideneamino]isothiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQOSJXZNDUUZQP-YBFXNURJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.07146811 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=NN=C(N)SC1CC(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=N\N=C(/N)\SC1CC(=O)N(C1=O)C2=CC=CC=C2)/C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.07146811 25 1 0 1 2 2 0 0 1 -1