2926783 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 16 8 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 13 13 15 15 16 17 17 18 18 19 20 20 20 16 18 10 12 14 7 10 12 12 14 30 8 21 22 9 23 24 13 25 26 11 14 15 27 28 29 16 31 17 19 32 19 20 33 34 35 36 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 11 10 14 15 16 31 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 29 30 31 32 33 34 35 36 3.6636 5.4432 8.9073 7.1753 7.1753 8.0413 7.1753 8.0413 8.0413 6.3092 6.3092 8.0413 8.9073 7.1753 5.4432 4.5772 4.4727 2.9945 3.4945 2 6.5647 6.9632 8.6519 8.2534 7.4307 7.8292 8.5973 9.4443 9.2173 8.5782 5.4432 4.9334 3.2424 2.0648 1.3834 1.9352 1.9067 0 0 3 0 1.5 -1 -1.5 -2.5 0.5 1.5 0.5 -3 2 2 1.5 0.5055 1.1636 0.2976 1.2681 -0.8923 -1.5826 -1.6077 -0.9174 -2.3923 -3.0826 -3.5369 -3.31 -2.4631 1.81 2.62 0.0906 -0.2688 1.8847 1.3329 0.6515 8 8 1 8 8 8 1 1 11 16 17 18 16 18 15 17 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 461 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07330004000000000000000000000000001200000002C0000000000000000018000001E04100000000C00C1D004330183C000088C02215210008300802008104888190800C888202AA8D110840000288722A889870000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methyl-2-thienyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methyl-2-thiophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-5-[(5-methyl-2-thienyl)methylene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O3S/c1-3-4-7-16-13(18)11(12(17)15-14(16)19)8-10-6-5-9(2)20-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVWXZUBFMBZZTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.08816355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)C(=CC2=CC=C(S2)C)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)C(=CC2=CC=C(S2)C)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 2021.05.07 292.08816355 20 0 0 0 1 0 1 0 1 -1