3032306 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 16 16 18 18 17 12 13 12 17 30 13 17 31 7 10 12 13 8 11 19 9 20 21 14 22 23 16 24 25 15 26 15 27 28 29 18 32 33 34 2 2 2 1 1 1 1 1 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 1 7 6 8 11 19 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 4 2.268 5.732 3.134 4.866 4 4.5 5.5 6 3.5 4 3.134 4.866 5.5 4.5 2.5 4 2 4.81 5.3923 6.0826 6.475 6.475 4.0826 3.3923 3.38 6.0826 5.3923 4.19 2.597 5.403 2.19 2.31 1.38 -2.799 0.201 0.201 -1.299 -1.299 0.201 1.067 1.067 1.933 1.067 1.933 -0.299 -0.299 2.799 2.799 1.067 -1.799 1.933 0.5301 0.4564 0.8549 1.5345 2.3315 1.279 1.6776 1.933 3.0111 3.4096 3.336 -1.609 -1.609 0.5301 2.47 1.933 3 7 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330004000000000000000000000000000000000002C4000000000000000000000001E04100000000F00818000010002C000008C002152100000000020000908080100000880001A08C1000400000881020800031888C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-allyl-5-cyclohex-2-en-1-yl-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-cyclohex-2-enyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-allyl-5-cyclohex-2-en-1-yl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXLVRFQEBVNJOH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCC1(C(=O)NC(=S)NC1=O)C2CCCC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCC1(C(=O)NC(=S)NC1=O)C2CCCC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.09324893 18 1 0 1 0 0 0 0 1 -1