5425492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 10 10 12 13 13 13 14 14 15 15 16 12 16 11 8 9 8 11 13 9 11 18 8 9 10 12 17 14 19 20 21 15 22 16 23 24 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 7 8 9 10 12 17 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 2.6691 7.9128 4.4487 6.1808 6.1808 7.0468 5.3147 5.3147 6.1808 4.4487 7.0468 3.5827 6.1808 3.4782 2.5 2 4.4487 7.5837 5.5608 6.1808 6.8008 3.9389 2.2478 1.3834 0.9067 -1 -1 2 -1 0.5 0.5 -0.5 1 1 -0.5 0.5 -2 -0.4945 -0.7024 0.1636 1.62 0.81 -2 -2.62 -2 -0.9094 -1.2688 0.2284 8 8 8 8 8 1 1 12 14 15 12 16 14 15 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 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 00000371C07330006000000000000000000000000001200000002C0000000000000000018000001E04100000000C0085D004B30183C000088C02215210008300802008194888190800C888202AA851108400002883022889860000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-methyl-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-methyl-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-methyl-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-methyl-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-methyl-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-methyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H8N2O2S2/c1-12-9(14)7(8(13)11-10(12)15)5-6-3-2-4-16-6/h2-5H,1H3,(H,11,13,15)/b7-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPIIMIARIQSBMH-ALCCZGGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.00271985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H8N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.00271985 16 0 0 0 1 1 0 0 1 -1