2779484 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 17 17 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 15 15 16 16 18 18 19 19 13 20 17 11 12 11 17 25 12 17 26 10 11 12 13 15 16 14 21 14 22 18 23 19 24 20 27 20 28 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 13 1 9 14 10 22 3 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 2 2.866 7.1962 3.732 5.4641 5.4641 6.3301 4.5981 2.866 3.732 4.5981 5.4641 2.866 3.732 3.732 2 6.3301 3.732 2 2.866 3.1951 4.269 4.269 1.4631 5.4641 6.8671 4.269 1.4631 -0.44 4.06 -3.44 -3.44 -0.44 -3.44 -1.94 -1.94 1.06 -1.44 -2.94 -1.44 0.06 -0.44 1.56 1.56 -2.94 2.56 2.56 3.06 -1.75 -0.13 1.25 1.25 -4.06 -1.63 2.87 2.87 8 8 1 8 8 8 8 9 9 13 15 16 18 19 15 16 14 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330004600000000000000000000000000000000003C4000000000000000010000001E06100000000C02819820310082C000008C02215210008200002005090888010002C888202A8953108420002881020889870080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloranyl-3-(4-chlorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H8Cl2N2O2S/c14-8-3-1-7(2-4-8)10(15)6-5-9-11(18)16-13(20)17-12(9)19/h1-6H,(H2,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNGOPYPJSXTVSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.9683541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H8Cl2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=CC=C2C(=O)NC(=S)NC2=O)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=CC=C2C(=O)NC(=S)NC2=O)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.9683541 20 0 0 0 1 0 1 0 1 -1