4570172 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 35 16 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 11 12 8 9 11 8 10 12 11 12 13 14 22 23 15 24 25 16 26 27 28 29 30 31 32 17 18 19 33 20 34 21 35 21 36 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 31 32 33 34 35 36 2.866 6.3301 2.866 4.5981 4.5981 5.4641 3.732 5.4641 4.5981 6.3301 3.732 4.5981 2.866 5.4641 7.1962 2.866 3.732 2 3.732 2 2.866 3.9875 4.386 6.7287 5.9316 2.3291 5.1541 6.001 5.7741 6.8862 7.7331 7.5062 4.269 1.4631 4.269 1.4631 3.75 -2.25 -2.25 0.75 -2.25 -0.75 -0.75 -1.75 -3.25 -0.25 -1.75 -0.25 -0.25 -3.75 -0.75 0.75 1.25 1.25 2.25 2.25 2.75 -3.1423 -3.8326 0.2249 0.2249 -0.56 -4.2869 -4.06 -3.2131 -1.2869 -1.06 -0.2131 0.94 0.94 2.56 2.56 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004010000000000000000000000000000000003C4000000000000000010000001E0440000001AC00C198043300830000008C022152100082000020000C0888010800E888202A885110842000288702888B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(4-bromophenyl)methylene]-1,3-diethyl-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-diethyl-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-diethyl-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-diethyl-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-diethyl-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-diethyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H15BrN2O2S/c1-3-17-13(19)12(14(20)18(4-2)15(17)21)9-10-5-7-11(16)8-6-10/h5-9H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NGXOQQJPHRKMSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.00376 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H15BrN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N(C1=S)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)N(C1=S)CC 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 2021.10.14 366.00376 21 0 0 0 0 0 0 0 1 -1