5425479 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 16 8 8 8 7 7 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 8 8 8 12 12 13 13 13 14 15 15 16 16 17 14 17 9 10 11 7 9 10 10 11 20 13 18 19 9 11 12 14 21 22 23 24 15 16 25 17 26 27 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 8 9 11 12 14 21 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 3.4782 4.4487 7.9128 6.1808 6.1808 7.0468 6.1808 5.3147 5.3147 7.0468 6.1808 4.4487 7.0468 3.5827 2.6691 2 2.5 5.5702 5.9687 7.5837 4.4487 6.7368 7.5837 7.3568 2.5402 1.3834 2.2478 -0.2445 -0.75 -0.75 2.25 -0.75 0.75 -1.75 0.75 -0.25 -0.25 1.25 1.25 -2.25 0.75 1.1567 0.4136 -0.4524 -1.6423 -2.3326 1.06 1.87 -2.7869 -2.56 -1.7131 1.7632 0.4784 -1.0188 8 8 8 8 8 1 1 14 15 16 14 17 15 16 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 406 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330004000000000000000000000000001200000002C0000000000000000018000001E04100000000C00C5D004B30183C000088C02215210008300802008104888190800C888202AA85110840000288722A889860000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-ethyl-5-(2-thienylmethylene)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-ethyl-5-(2-thenylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10N2O3S/c1-2-13-10(15)8(9(14)12-11(13)16)6-7-4-3-5-17-7/h3-6H,2H2,1H3,(H,12,14,16)/b8-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMFGYGRELCXJCB-VURMDHGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.04121336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H10N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.04121336 17 0 0 0 1 1 0 0 1 -1