2193671 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 17 16 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 19 10 8 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 26 18 27 19 28 19 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 7 8 12 11 13 23 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 2 8.9282 5.4641 7.1962 7.1962 8.0622 6.3301 6.3301 7.1962 8.0622 5.4641 7.1962 4.5981 8.0622 3.732 4.5981 2.866 3.732 2.866 8.0622 6.5856 6.9841 5.4641 8.5991 8.5991 3.732 5.135 2.3291 3.732 7.5252 8.5991 -0.25 -0.25 -0.25 2.75 -0.25 1.25 1.25 0.25 -1.25 0.25 1.75 1.75 1.25 -1.75 1.75 0.25 1.25 -0.25 0.25 -2.75 -1.1423 -1.8326 2.37 1.56 -1.44 2.37 -0.06 1.56 -0.87 -3.06 -3.06 8 8 8 8 8 8 13 13 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330004400000000000000000000000000000000003C4000000000000000010000001E06100000000C02C19824310083C000008C02215210008200002005090888010802C888202A8953108420002887028889870080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-allyl-5-[(4-chlorophenyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-chlorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-5-[(4-chlorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-chlorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-5-[(4-chlorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-allyl-5-(4-chlorobenzylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11ClN2O2S/c1-2-7-17-13(19)11(12(18)16-14(17)20)8-9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,16,18,20)/b11-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDIFEOKOJPESSS-FLIBITNWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.0229765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)C(=CC2=CC=C(C=C2)Cl)C(=O)NC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)/C(=C\C2=CC=C(C=C2)Cl)/C(=O)NC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.0229765 20 0 0 0 1 1 0 0 1 -1