1901377 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 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 13 14 14 15 15 16 16 17 18 18 13 17 10 8 11 8 9 10 10 11 22 8 11 12 14 19 20 13 21 15 18 23 16 24 17 25 26 27 28 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 7 8 11 12 21 13 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 2 6.2731 2.809 4.5411 4.5411 5.4071 3.675 3.675 4.5411 5.4071 4.5411 2.809 2.809 5.4071 3.618 3.309 2.309 5.4071 3.9305 4.329 2.2721 5.944 5.944 4.2077 3.6734 1.9446 4.8702 5.944 2.5684 -1.0194 -1.0194 1.9806 -1.0194 0.4806 0.4806 -0.5194 -2.0194 -0.5194 0.9806 0.9806 1.9806 -2.5194 2.5684 3.5194 3.5194 -3.5194 -1.9118 -2.602 0.6706 0.7906 -2.2094 2.3768 4.021 4.021 -3.8294 -3.8294 8 8 8 8 8 1 1 13 15 16 13 17 15 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07330006000000000000000000000000001200000002C0000000000000000018000001E04100000000C00C5D004B10183C000088C02215210008300802008194888190800C888202AA85110840000288702A889860000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (5E)-1-allyl-5-(2-thienylmethylene)-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (5E)-1-allyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H10N2O2S2/c1-2-5-14-11(16)9(10(15)13-12(14)17)7-8-4-3-6-18-8/h2-4,6-7H,1,5H2,(H,13,15,17)/b9-7+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WABDRTXYPFNUPO-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 278.01837 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H10N2O2S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 278.35 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C=CCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C=CCN1C(=O)/C(=C/C2=CC=CS2)/C(=O)NC1=S Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 278.01837 18 0 0 0 1 1 0 0 1 3