59109496 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 35 36 37 38 39 40 16 8 8 7 7 6 6 6 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 1 1 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 6 10 11 6 7 10 6 8 11 12 23 24 13 25 26 10 11 14 27 28 29 30 31 32 15 33 16 34 17 35 18 19 20 36 21 37 22 38 22 39 40 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 15 14 34 16 17 35 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 35 36 37 38 39 40 7.1962 3.732 5.4641 5.4641 6.3301 6.3301 5.4641 7.1962 4.5981 4.5981 5.4641 6.3301 8.0622 3.732 3.732 2.866 2.866 3.732 2 3.732 2 2.866 4.8535 5.252 7.5947 6.7976 6.0201 6.8671 6.6401 7.7522 8.5991 8.3722 3.1951 4.269 2.3291 4.269 1.4631 4.269 1.4631 2.866 -2.5 -2.5 0.5 -2.5 -1 -2 -3.5 -0.5 -1 -2 -0.5 -4 -1 -0.5 0.5 1 2 2.5 2.5 3.5 3.5 4 -3.3923 -4.0826 -0.0251 -0.0251 -4.5369 -4.31 -3.4631 -1.5369 -1.31 -0.4631 -0.81 0.81 0.69 2.19 2.19 3.81 3.81 4.62 1 8 8 8 8 8 8 15 17 17 18 19 20 21 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C4000000000000000010000001E04000000000C00C198043300830000008C02215210008200002000080888010800C888202A8851108420002887028889870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-cinnamylidene-1,3-diethyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H18N2O2S/c1-3-18-15(20)14(16(21)19(4-2)17(18)22)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WARNILUNFMPQTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=S)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=S)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.10889899 22 0 0 0 1 0 1 0 1 -1