Isobutylidene diurea
PubChem CID: 22478
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| Compound Synonyms | ISOBUTYLIDENEDIUREA, 6104-30-9, Isobutyldiurea, Isobutylidene diurea, Isodur, N,N''-(Isobutylidene)diurea, Isobutylenediurea, Diureidoisobutane, IBDU, 1,1-Diureidisobutane, 1,1'-Isobutylidenebisurea, Urea, N,N''-(2-methylpropylidene)bis-, [1-(carbamoylamino)-2-methylpropyl]urea, Urea, 1,1'-isobutylidenedi-, N,N''-(2-Methylpropylidene)bisurea, EINECS 228-055-8, BRN 1908981, DTXSID8027614, EC 228-055-8, ISOBUTYLIDENE DIUREA [USP-RS], 20K1225668, N,N-(Isobutylidene)diurea, UREA, N,N''-(2-METHYLPROPYLIDENE)BIS, ISOBUTYLIDENE DIUREA (USP-RS), isobutylidene, diureido isobutane, isobutylidene urea, Isobutylidenebisurea, UNII-20K1225668, 1,1-Diureidoisobutane, DTXCID807614, SCHEMBL1456308, AKOS006277070, FI178497, N,N''-(2-methylpropane-1,1-diyl)diurea, NS00004180, Q17082419, 228-055-8 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Description | 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(carbamoylamino)-2-methylpropyl]urea |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C6H14N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFHMNFAUXJAINK-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 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- |
| Compound Name | Isobutylidene diurea |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.112 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.112 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.08606479999999989 |
| 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) |
| Smiles | CC(C)C(NC(=O)N)NC(=O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all