1.0 2010-04-08 22:06:01 UTC 2019-11-26 02:59:42 UTC FDB003951 Isobutylidene Isobutylidene, also known as isobutylidene diurea or diureido isobutane, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Isobutylidene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isobutylidene can be found in wild celery, which makes isobutylidene a potential biomarker for the consumption of this food product. 1,1-Diureidisobutane 1,1'-Isobutylidenebisurea 4,4'-(2-Methylpropylidene)bisphenol 4,4'-isobutylidenediphenol Diureidoisobutane IBDU Isobutyldiurea Isobutylenediurea Isobutylidene diurea Isobutylidenediurea Isodur N,N''-(2-methylpropane-1,1-diyl)diurea N,N''-(2-Methylpropylidene)bisurea N,n''-(isobutylidene)diurea Urea, 1,1'-isobutylidenedi- Urea, N,N''-(2-methylpropylidene)bis- C6H14N4O2 174.201 174.111675712 [1-(carbamoylamino)-2-methylpropyl]urea 1-(carbamoylamino)-2-methylpropylurea CC(C)C(NC(N)=O)NC(N)=O InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12) QFHMNFAUXJAINK-UHFFFAOYSA-N belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureas Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aliphatic acyclic compound Carbonyl group Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Urea logp -1.21 ALOGPS logs -1.51 ALOGPS solubility 5.42e+00 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 14.56 ChemAxon pka_strongest_basic -1.8 ChemAxon iupac [1-(carbamoylamino)-2-methylpropyl]urea ChemAxon average_mass 174.201 ChemAxon mono_mass 174.111675712 ChemAxon smiles CC(C)C(NC(N)=O)NC(N)=O ChemAxon formula C6H14N4O2 ChemAxon inchi InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12) ChemAxon inchikey QFHMNFAUXJAINK-UHFFFAOYSA-N ChemAxon polar_surface_area 110.24 ChemAxon refractivity 42.65 ChemAxon polarizability 17.41 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73881 Specdb::MsMs 73882 Specdb::MsMs 73883 Specdb::MsMs 133137 Specdb::MsMs 133138 Specdb::MsMs 133139 Specdb::MsMs 3220936 Specdb::MsMs 3220937 Specdb::MsMs 3220938 Specdb::MsMs 3599711 Specdb::MsMs 3599712 Specdb::MsMs 3599713 Wild celery Type 1 specific Apium graveolens 4045 3.2 3.2 3.2 mg/100 g