1.0 2018-07-17 17:47:35 UTC 2020-03-13 17:36:39 UTC BMDB0062540 BMDB62540 2-Thiouracil 2-Thiouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 2-Thiouracil is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Mercapto-4-pyrimidinol 2-Mercapto-pyrimidin-4-ol 2-Thio-2,4-(1H,3H)-pyrimidinedione 2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one 4-Hydroxy-2-pyrimidinethiol 2-Thiouracil C4H4N2OS 128.15 128.004433931 2-sulfanylpyrimidin-4-ol thiouracil 141-90-2 OC1=NC(S)=NC=C1 InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ZEMGGZBWXRYJHK-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 2-Thiopyrimidines Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Lactams Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrimidinethiones Thioureas Vinylogous amides 2-thiopyrimidine Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrimidinethione Pyrimidone Thiopyrimidine Thiourea Vinylogous amide Aromatic heteromonocyclic compounds a small molecule nucleobase analogue thiocarbonyl compound logp 0.66 ALOGPS logs -1.50 ALOGPS logp 1.11 ChemAxon pka_strongest_acidic 8.59 ChemAxon pka_strongest_basic -0.05 ChemAxon iupac 2-sulfanylpyrimidin-4-ol ChemAxon average_mass 128.15 ChemAxon mono_mass 128.004433931 ChemAxon smiles OC1=NC(S)=NC=C1 ChemAxon formula C4H4N2OS ChemAxon inchi InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ChemAxon inchikey ZEMGGZBWXRYJHK-UHFFFAOYSA-N ChemAxon polar_surface_area 46.01 ChemAxon refractivity 32.97 ChemAxon polarizability 11.72 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 112753 Specdb::CMs 126300 Specdb::CMs 814701 Specdb::CMs 814702 Specdb::CMs 814703 Specdb::CMs 814704 Specdb::NmrOneD 178321 Specdb::NmrOneD 178322 Specdb::NmrOneD 178323 Specdb::NmrOneD 178324 Specdb::NmrOneD 178325 Specdb::NmrOneD 178326 Specdb::NmrOneD 178327 Specdb::NmrOneD 178328 Specdb::NmrOneD 178329 Specdb::NmrOneD 178330 Specdb::NmrOneD 178331 Specdb::NmrOneD 178332 Specdb::NmrOneD 178333 Specdb::NmrOneD 178334 Specdb::NmrOneD 178335 Specdb::NmrOneD 178336 Specdb::NmrOneD 178337 Specdb::NmrOneD 178338 Specdb::NmrOneD 178339 Specdb::NmrOneD 178340 Specdb::MsMs 93288 Specdb::MsMs 93289 Specdb::MsMs 93290 Specdb::MsMs 157029 Specdb::MsMs 157030 Specdb::MsMs 157031 Specdb::MsMs 2228923 Specdb::MsMs 2230537 Specdb::MsMs 2231221 Specdb::MsMs 2232957 Specdb::MsMs 2235292 Specdb::MsMs 3400342 Specdb::MsMs 3400343 Specdb::MsMs 3400344 Specdb::MsMs 3400345 Specdb::MsMs 3400346 Specdb::MsMs 3400347 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 1066108 1586 C19304 348530 Thiouracil Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601