4385294 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 16 16 8 8 7 7 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 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 16 17 17 18 18 19 7 16 19 11 12 7 9 11 7 10 12 11 12 13 14 20 21 15 22 23 16 24 25 26 27 28 29 30 17 18 31 19 32 33 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 28 29 30 31 32 33 6.2731 3.618 2.809 4.5411 4.5411 5.4071 5.4071 3.675 4.5411 6.2731 3.675 4.5411 2.809 5.4071 7.1391 2.809 2 2.309 3.309 3.9305 4.329 6.6716 5.8746 2.2721 5.0971 5.944 5.7171 6.8291 7.6761 7.4491 1.4103 1.9446 3.6734 -1.5194 2.0684 -1.5194 1.4806 -1.5194 -0.0194 -1.0194 -0.0194 -2.5194 0.4806 -1.0194 0.4806 0.4806 -3.0194 -0.0194 1.4806 2.0684 3.0194 3.0194 -2.4118 -3.102 0.9555 0.9555 0.1706 -3.5564 -3.3294 -2.4825 -0.5564 -0.3294 0.5175 1.8768 3.521 3.521 8 8 8 8 8 2 2 16 17 18 16 19 17 18 19 0 Compound Canonicalized 5 2019.01.04 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 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 1,3-diethyl-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 1,3-diethyl-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 1,3-diethyl-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 1,3-diethyl-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 1,3-diethyl-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 1,3-diethyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O2S2/c1-3-14-11(16)10(8-9-6-5-7-19-9)12(17)15(4-2)13(14)18/h5-8H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LLFUTPFIDUBINS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.04967004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC=CS2)C(=O)N(C1=S)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C(=CC2=CC=CS2)C(=O)N(C1=S)CC 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 2021.05.07 294.04967004 19 0 0 0 0 0 0 0 1 -1