21380705 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 16 16 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 14 14 15 16 16 17 17 17 18 18 19 15 19 12 11 17 9 13 8 9 12 12 13 24 11 20 21 10 13 14 22 23 15 25 16 18 26 27 28 29 19 30 31 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 10 9 13 14 15 25 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 3.4782 7.9128 7.0468 4.4487 6.1808 6.1808 7.0468 6.1808 5.3147 5.3147 7.0468 7.0468 6.1808 4.4487 3.5827 2.6691 7.9128 2 2.5 5.5702 5.9687 7.6574 7.2588 7.5837 4.4487 2.5402 7.6028 8.4497 8.2228 1.3834 2.2478 0.5055 0 -2.5 0 3 0 1.5 -1 0.5 1.5 -1.5 0.5 2 2 1.5 1.9067 -3 1.1636 0.2976 -0.8923 -1.5826 -1.6077 -0.9174 1.81 2.62 2.5132 -3.5369 -3.31 -2.4631 1.2284 -0.2688 8 8 8 8 8 1 1 15 16 18 15 19 16 18 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330006000000000000000000000000001200000002C0000000000000000018000001E04100000000C00E5D006B30183C004088C02215210008300802008194888190800C88A202AA85110850000288702B889860000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-methoxyethyl)-5-(2-thienylmethylene)-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-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>)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-methoxyethyl)-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N2O3S2/c1-17-5-4-14-11(16)9(10(15)13-12(14)18)7-8-3-2-6-19-8/h2-3,6-7H,4-5H2,1H3,(H,13,15,18)/b9-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMINQCCWJFKUMM-CLFYSBASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.02893460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.02893460 19 0 0 0 1 1 0 0 1 -1