5956650 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 16 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 10 11 11 14 14 14 15 15 16 16 16 17 8 17 13 9 12 9 13 14 12 13 19 9 10 12 10 11 18 15 16 20 21 22 17 23 24 25 26 27 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 7 9 12 10 18 8 2 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 4.5691 7.2242 3.7601 5.4921 5.4921 6.3582 4.6261 3.7601 4.6261 3.7601 2.9511 5.4921 6.3582 5.4921 3.2601 2 4.2601 3.2231 6.8951 4.8721 5.4921 6.1121 2.8956 1.8084 1.4103 2.1916 4.6245 1.8184 -1.7694 -1.7694 1.2306 -1.7694 -0.2694 -0.2694 1.2306 -1.2694 0.2306 1.8184 0.2306 -1.2694 -2.7694 2.7694 1.5094 2.7694 -0.0794 0.0406 -2.7694 -3.3894 -2.7694 3.271 2.099 1.3178 0.9197 3.271 8 8 8 8 8 1 1 8 11 15 8 17 11 15 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330006000000000000000000000000001200000002C0000000000000000018000001E04100000000C0085D804B30183C000088C02215210008300802008194888190800C888202AA851108400002883022889860000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-5-[(3-methyl-2-thiophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10N2O2S2/c1-6-3-4-17-8(6)5-7-9(14)12-11(16)13(2)10(7)15/h3-5H,1-2H3,(H,12,14,16)/b7-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGVPOYPATDMBCN-FNORWQNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.01836991 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H10N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)C=C2C(=O)NC(=S)N(C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)/C=C/2\C(=O)NC(=S)N(C2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.01836991 17 0 0 0 1 1 0 0 1 -1