7333760 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 35 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 14 15 15 16 16 17 17 19 19 18 14 18 11 9 12 9 10 11 11 12 23 9 12 13 15 20 21 14 22 16 19 24 17 25 18 26 27 28 1 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 8 9 12 13 22 14 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 3.8968 3.618 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 2 2.309 3.309 5.4071 3.9305 4.329 2.2721 5.944 5.944 1.4103 1.9446 4.8702 5.944 3.9239 2.1639 -1.4239 -1.4239 1.5761 -1.4239 0.0761 0.0761 -0.9239 -2.4239 -0.9239 0.5761 0.5761 1.5761 -2.9239 2.1639 3.1149 3.1149 -3.9239 -2.3163 -3.0065 0.2661 0.3861 -2.6139 1.9723 3.6165 -4.2339 -4.2339 8 8 8 8 8 2 2 14 16 17 14 18 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 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 1 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 00000371C07330006010000000000000000000000001200000002C0000000000000000018000001E04500000012C00C1D004310183C000088C022152100083008020081D4888190800E888202AA85110840000288702A88B960000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-[(5-bromo-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-bromo-2-thiophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(5-bromanylthiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-[(5-bromo-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H9BrN2O2S2/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VANDCCDUPZKNFE-SOFGYWHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.92888 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H9BrN2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)C(=CC2=CC=C(S2)Br)C(=O)NC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)/C(=C/C2=CC=C(S2)Br)/C(=O)NC1=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.92888 19 0 0 0 1 1 0 0 1 -1