7315960 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 9 8 8 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 19 11 21 10 12 9 10 11 11 12 26 10 12 13 15 16 14 25 19 20 17 27 18 28 21 29 21 30 22 23 31 24 32 24 33 34 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 8 10 12 13 14 25 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 2.866 8.0622 6.3301 4.5981 6.3301 6.3301 7.1962 5.4641 6.3301 5.4641 7.1962 6.3301 4.5981 3.732 5.4641 7.1962 5.4641 7.1962 2.866 3.732 6.3301 2 2.866 2 4.5981 7.7331 4.9272 7.7331 4.9272 7.7331 4.269 1.4631 2.866 1.4631 3.5 0.5 -3.5 0.5 3.5 0.5 2 2 -0.5 1 1 2.5 2.5 2 -1 -1 -2 -2 2.5 1 -2.5 2 0.5 1 3.12 2.31 -0.69 -0.69 -2.31 -2.31 0.69 2.31 -0.12 0.69 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 15 16 17 18 19 20 22 23 15 16 19 20 17 18 21 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 575 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B31004010000000000000000000000000000000003C6080000000000000014000001F0450000001AC0881980831C083C000008C022552500082000021020D0888010064E888202AC8D191842008688502C8CBB71080000E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2-bromophenyl)methylene]-1-(4-fluorophenyl)-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-5-[(2-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-bromobenzylidene)-1-(4-fluorophenyl)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H10BrFN2O2S/c18-14-4-2-1-3-10(14)9-13-15(22)20-17(24)21(16(13)23)12-7-5-11(19)6-8-12/h1-9H,(H,20,22,24)/b13-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JCVMIODBMRRFKC-LCYFTJDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.96304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H10BrFN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)F)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)/C=C\2/C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)F)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.96304 24 0 0 0 1 1 0 0 1 -1