Chemical : (2-cyanopropan-2-ylamino)urea
Casrn : 40418-81-3 |
MolName : (2-cyanopropan-2-ylamino)urea |
MolecularFormula : C5H10N4O |
Smiles : CC(C)(C#N)NNC(N)=O |
InChI : InChI=1S/C5H10N4O/c1-5(2,3-6)9-8-4(7)10/h9H,1-2H3,(H3,7,8,10) |
InChIK : PYEDSIHMQMSFGP-UHFFFAOYSA-N |
CanonicalSyTyLFy : c75434abc7db19c3 |
TotalMolweight : 142.161 |
Molweight : 142.161 |
MonoisotopicMass : 142.085461 |
CLogP : -1.5574 |
CLogS : -1.886 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 119.33 |
Relative PSA : 0.54295 |
PolarSurfaceArea : 90.94 |
Druglikeness : -3.6797 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.76046 |
Molecular Complexity : 0.54931 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |