3032320 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 16 11 8 8 7 7 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 2 1 4 -1 1 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 17 17 16 11 12 11 16 30 12 16 8 10 11 12 9 18 19 13 14 20 15 21 22 23 24 25 26 27 28 17 29 31 32 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 7 8 10 11 12 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 4 6.5981 2.268 5.732 3.134 4.866 4 4.5 4 3.5 3.134 4.866 4.5 3 2.5 4 2 4.975 4.975 4.62 4.0826 3.3923 5.0369 4.81 3.9631 3 2.38 3 2.19 2.597 2.31 1.38 -2.799 -0.299 0.201 0.201 -1.299 -1.299 0.201 1.067 1.933 1.067 -0.299 -0.299 2.799 1.933 1.067 -1.799 1.933 0.6685 1.4655 1.933 1.279 1.6776 2.489 3.336 3.109 2.553 1.933 1.313 0.5301 -1.609 2.47 1.933 3 7 8 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 363 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 1 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 00000371C0733020400000000000000000000000000000000000200000000000000000000000001E04100000000F00818000030002C00000AC002172140000000020000908000120000880001600810004000006A1020000019800000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-allyl-5-isobutyl-6-oxo-2-thioxo-pyrimidin-4-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-(2-methylpropyl)-6-oxo-5-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-(2-methylpropyl)-6-oxidanylidene-5-prop-2-enyl-2-sulfanylidene-pyrimidin-4-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-allyl-5-isobutyl-6-keto-2-thioxo-pyrimidin-4-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 APSWQQYXFMUODF-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07519318 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H15N2NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1(C(=O)NC(=S)N=C1[O-])CC=C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07519318 17 1 0 1 0 0 0 0 2 -1