689254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 15 16 16 17 14 10 11 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 23 17 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 2.866 6.3301 2.866 4.5981 4.5981 5.4641 3.732 2.866 2.866 3.732 4.5981 2 3.732 5.4641 2 3.732 2.866 2.3291 1.4631 4.269 4.5981 6.001 1.4631 4.269 3.31 -2.69 -2.69 0.31 -2.69 -1.19 -1.19 0.31 -0.69 -2.19 -0.69 0.81 0.81 -2.19 1.81 1.81 2.31 -1 0.5 0.5 -3.31 -0.88 2.12 2.12 8 8 8 8 8 8 8 8 12 13 15 16 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 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 2 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 00000371807330004010000000000000000000000000000000003C4000000000000000010000001E0450000001AC00819800310082C000008C022152100082000020000D0888010000E888202A885110842000288102088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-bromobenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H7BrN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQCQYEYWNSEYRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.94116 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H7BrN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=C2C(=O)NC(=S)NC2=O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.94116 17 0 0 0 0 0 0 0 1 -1