56697206 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 16 16 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 10 15 20 9 11 7 9 10 10 11 14 12 21 22 9 11 13 16 17 15 23 24 25 26 18 27 28 29 30 31 19 32 20 33 34 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 8 9 11 13 23 15 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 28 29 30 31 32 33 34 6.2731 3.618 2.809 4.5411 4.5411 5.4071 4.5411 3.675 3.675 5.4071 4.5411 5.4071 2.809 6.2731 2.809 5.4071 6.2731 2 2.309 3.309 3.9305 4.329 2.2721 6.5831 6.81 5.9631 4.7871 5.4071 6.0271 6.81 6.2731 1.4103 1.9446 3.6734 -1.0194 2.5684 -1.0194 1.9806 -1.0194 0.4806 -2.0194 0.4806 -0.5194 -0.5194 0.9806 -2.5194 0.9806 0.9806 1.9806 -3.5194 -2.0194 2.5684 3.5194 3.5194 -1.9118 -2.602 0.6706 0.4436 1.2906 1.5175 -3.5194 -4.1394 -3.5194 -2.3294 -1.3994 2.3768 4.021 4.021 8 8 8 8 8 2 2 15 18 19 15 20 18 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330006000000000000000000000000001200000002C0000000000000000018000001E04000000000C00C5D004B301830000088C02215210008300802008184888190800C888202AA85110840000288702A889860000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-methyl-3-(2-methylallyl)-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 (5E)-1-methyl-3-(2-methylprop-2-enyl)-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>E</I>)-1-methyl-3-(2-methylprop-2-enyl)-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 (5E)-1-methyl-3-(2-methylprop-2-enyl)-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 (5E)-1-methyl-3-(2-methylprop-2-enyl)-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 (5E)-1-methyl-3-(2-methylallyl)-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O2S2/c1-9(2)8-16-13(18)11(7-10-5-4-6-20-10)12(17)15(3)14(16)19/h4-7H,1,8H2,2-3H3/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJEDFSCHOLYPCD-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.04967004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)CN1C(=O)C(=CC2=CC=CS2)C(=O)N(C1=S)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)CN1C(=O)/C(=C/C2=CC=CS2)/C(=O)N(C1=S)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.04967004 20 0 0 0 1 1 0 0 1 -1