20498153 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 35 16 8 8 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 2 3 4 5 5 5 6 6 6 7 7 7 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 8 9 8 10 13 9 10 14 8 9 11 12 20 15 16 21 22 23 24 25 26 17 27 18 28 19 29 19 30 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 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 25 26 27 28 29 30 2.866 6.3301 4.5981 2.866 5.4641 4.5981 3.732 4.5981 3.732 5.4641 2.866 2.866 6.3301 4.5981 3.732 2 3.732 2 2.866 2.3291 6.6401 6.8671 6.0201 3.9781 4.5981 5.2181 4.269 1.4631 4.269 1.4631 3.5 -2.5 0.5 -2.5 -1 -2.5 -1 -0.5 -2 -2 -0.5 0.5 -0.5 -3.5 1 1 2 2 2.5 -0.81 -1.0369 -0.19 0.0369 -3.5 -4.12 -3.5 0.69 0.69 2.31 2.31 8 8 8 8 8 8 12 12 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 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 0 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 00000371C07330004010000000000000000000000000000000003C4000000000000000010000001E0440000001AC008198043300830000008C022152100082000020000C0888010800E888202A885110842000288302088B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylene]-1,3-dimethyl-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]-1,3-dimethyl-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]-1,3-dimethyl-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]-1,3-dimethyl-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]-1,3-dimethyl-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)-1,3-dimethyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11BrN2O2S/c1-15-11(17)10(12(18)16(2)13(15)19)7-8-3-5-9(14)6-4-8/h3-7H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBLPSDCXDYSFDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.97246 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11BrN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N(C1=S)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N(C1=S)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.97246 19 0 0 0 0 0 0 0 1 -1