667509 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 16 8 8 7 7 6 6 6 6 6 6 6 6 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 11 11 11 12 12 12 13 9 10 9 13 24 10 13 25 7 8 9 10 11 14 15 12 16 17 21 22 23 18 19 20 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 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 3.732 5.4641 2 4.5981 2.866 3.732 4.232 3.232 4.5981 2.866 3.732 2.232 3.732 4.707 4.707 3.8147 3.1244 2.232 1.612 2.232 4.269 3.422 3.1951 5.135 2.3291 -2.366 0.634 0.634 -0.866 -0.866 0.634 1.5 1.5 0.134 0.134 2.366 1.5 -1.366 1.1015 1.8985 1.712 2.1106 2.12 1.5 0.88 2.676 2.903 2.056 -1.176 -1.176 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07330004000000000000000000000000000000000002C0000000000000000000000001E04100000000E00818000030002C000000C000110100000000000000900000100000080001A08C0000400000801020000000000000B00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5,5-diethyl-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5,5-diethyl-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 QGVNJRROSLYGKF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 200.061949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C8H12N2O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 200.25808 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC1(C(=O)NC(=S)NC1=O)CC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCC1(C(=O)NC(=S)NC1=O)CC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 90.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 200.061949 13 0 0 0 0 0 0 0 1 5