Common name
1-methyl-3-propan-2-ylurea
IUPAC name
1-methyl-3-propan-2-ylurea
SMILES
N(C(=O)NC)C(C)C
Common name
1-methyl-3-propan-2-ylurea
IUPAC name
1-methyl-3-propan-2-ylurea
SMILES
N(C(=O)NC)C(C)C
INCHI
InChI=1S/C5H12N2O/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H2,6,7,8)
FORMULA
C5H12N2O
Common name
1-methyl-3-propan-2-ylurea
IUPAC name
1-methyl-3-propan-2-ylurea
Molecular weight
116.162
clogP
-0.474
clogS
-1.088
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02771 | cumyluron |
|
Herbicide | Herbicide |
| FDBD02791 | methyldymron |
|
Herbicide | Herbicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mc6_ligand_2_24.mol2 | 4mc6 | 1 | -6.60 | C(C)(C)(C)NC(=O)NC | 9 |
| 4mc6_ligand_3_53.mol2 | 4mc6 | 0.9375 | -6.88 | C(C)(C)(C)NC(=O)NCC | 10 |
| 2yix_ligand_2_0.mol2 | 2yix | 0.933333 | -6.28 | CCNC(=O)NC | 7 |
| 4x6n_ligand_3_40.mol2 | 4x6n | 0.933333 | -5.80 | C(=O)(NCC)NC | 7 |
116 ,
12
