45042662 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 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 14 15 15 16 16 17 17 18 12 8 10 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 24 17 25 18 26 18 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 19 11 2 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 2.866 6.3301 2.866 4.5981 4.5981 5.4641 3.732 3.732 2.866 4.5981 2.866 5.4641 4.5981 2 3.732 2 3.732 2.866 2.3291 6.001 3.9781 4.5981 5.2181 1.4631 4.269 1.4631 4.269 3.5 -2.5 -2.5 0.5 -2.5 -1 -1 -2 -0.5 -0.5 0.5 -2 -3.5 1 1 2 2 2.5 -0.81 -0.69 -3.5 -4.12 -3.5 0.69 0.69 2.31 2.31 8 8 8 8 8 8 11 11 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004010000000000000000000000000000000003C4000000000000000010000001E0450000001AC00819804330083C000008C022152100082000020000D0888010800E888202A885110842000288302088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylene]-1-methyl-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-methyl-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>E</I>)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-(4-bromobenzylidene)-1-methyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9BrN2O2S/c1-15-11(17)9(10(16)14-12(15)18)6-7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,16,18)/b9-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NWRHLEHEJOGDFZ-RMKNXTFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.95681 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9BrN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)NC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)/C(=C/C2=CC=C(C=C2)Br)/C(=O)NC1=S 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 2021.10.14 323.95681 18 0 0 0 1 1 0 0 1 -1