Mrv0541 11101412262D          

 14 14  0  0  0  0            999 V2000
    9.4985   -5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4985   -4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2175   -4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9324   -4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9324   -5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2175   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446   -6.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0754   -6.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3559   -4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  5  6  2  0  0  0  0
  9 11  1  0  0  0  0
  6  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5  7  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:83468

> <NAME>
isoproturon-monodemethyl

> <DEFINITION>
A member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon.

> <STAR>
3

> <SYNONYM>
N'-(isopropylphenyl)-N-methylurea; 1-methyl-3-(4-(propan-2-yl)phenyl)urea

> <IUPAC_NAME>
1-methyl-3-[4-(propan-2-yl)phenyl]urea

> <FORMULA>
C11H16N2O

> <MASS>
192.25750

> <MONOISOTOPIC_MASS>
192.12626

> <CHARGE>
0

> <SMILES>
CNC(=O)Nc1ccc(cc1)C(C)C

> <INCHI>
InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)

> <INCHIKEY>
DOULWWSSZVEPIN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
34123-57-4

> <REAXYS_REGISTRY_NUMBER>
2970914

> <CHEMIDPLUS>
34123-57-4

> <PUBMED_CITATION>
16332769

$$$$