16252046 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 37 38 39 40 41 42 43 44 45 16 16 16 8 8 7 7 7 6 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 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 19 20 10 21 24 11 12 10 11 13 10 12 14 15 16 32 11 12 15 17 25 26 18 27 28 29 19 30 31 33 34 35 36 37 38 39 40 21 41 42 22 23 43 24 44 45 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 37 38 39 40 41 42 43 44 45 4.4487 9.6448 2.6691 6.1808 7.9128 7.9128 8.7788 6.1808 7.0468 8.7788 7.0468 7.9128 7.9128 9.6448 6.1808 5.3147 8.7788 10.5109 5.3147 4.4487 3.5827 3.4782 2.5 2 7.3022 7.7008 10.0434 9.2463 5.6438 4.7042 5.1027 6.7177 8.4688 9.3158 9.0888 10.2009 11.0478 10.8209 5.9253 5.5268 5.0593 4.6608 3.9389 2.2478 1.3834 1.8988 -3.1012 2.992 -3.1012 -0.1012 -3.1012 -1.6012 -0.1012 -1.6012 -2.6012 -2.6012 -1.1012 -4.1012 -1.1012 -1.1012 0.3988 -4.6012 -1.6012 1.3988 2.8988 3.3988 4.3933 4.6012 3.7352 -3.9936 -4.6838 -0.6263 -0.6263 -1.4112 0.5064 -0.1838 0.2088 -5.1382 -4.9112 -4.0643 -2.1382 -1.9112 -1.0643 1.2911 1.9814 2.7911 3.4814 4.8082 5.1676 3.6704 8 8 8 8 8 3 3 21 22 23 21 24 22 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001200000002C0000000000000000018000001E04100000000C00C5D004B30183C000088C02215650008300802008184888990800C888202AA85110840000289702A888C60000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-5-[[2-(2-thienylmethylsulfanyl)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylthio)ethylamino]methylidene]-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,3-diethyl-5-[[2-(2-thenylthio)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H21N3O2S3/c1-3-18-14(20)13(15(21)19(4-2)16(18)22)10-17-7-9-23-11-12-6-5-8-24-12/h5-6,8,10,17H,3-4,7,9,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVDROLRPFDMOAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.07959044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H21N3O2S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.07959044 24 0 0 0 0 0 0 0 1 -1