Chemical : (1E)-N-Cyclohexyl-2-methyl-2-(phenylsulfanyl)propan-1-imine
Casrn : 62134-85-4 |
MolName : (1E)-N-Cyclohexyl-2-methyl-2-(phenylsulfanyl)propan-1-imine |
MolecularFormula : C16H23NS |
Smiles : CC(C)(/C=N/C1CCCCC1)Sc1ccccc1 |
InChI : InChI=1S/C16H23NS/c1-16(2,18-15-11-7-4-8-12-15)13-17-14-9-5-3-6-10-14/h4,7-8,11-14H,3,5-6,9-10H2,1-2H3 |
InChIK : KUGWSLMXYVMWSG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9e5183f88e103259 |
TotalMolweight : 261.432 |
Molweight : 261.432 |
MonoisotopicMass : 261.155119 |
CLogP : 3.969 |
CLogS : -4.412 |
H Acceptors : 1 |
TotalSurfaceArea : 218.24 |
Relative PSA : 0.13288 |
PolarSurfaceArea : 37.66 |
Druglikeness : -3.7349 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52559 |
Molecular Complexity : 0.52698 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 5 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |