Chemical : (1E)-N-Benzyl-3-(methylsulfanyl)-3-phenylprop-2-en-1-imine
Casrn : 88329-72-0 |
MolName : (1E)-N-Benzyl-3-(methylsulfanyl)-3-phenylprop-2-en-1-imine |
MolecularFormula : C17H17NS |
Smiles : CSC(c1ccccc1)=C/C=N/Cc1ccccc1 |
InChI : InChI=1S/C17H17NS/c1-19-17(16-10-6-3-7-11-16)12-13-18-14-15-8-4-2-5-9-15/h2-13H,14H2,1H3 |
InChIK : UTSOTWSKNJZKKK-UHFFFAOYSA-N |
CanonicalSyTyLFy : ae9c5c0e6e424398 |
TotalMolweight : 267.395 |
Molweight : 267.395 |
MonoisotopicMass : 267.108169 |
CLogP : 3.3543 |
CLogS : -2.734 |
H Acceptors : 1 |
TotalSurfaceArea : 226 |
Relative PSA : 0.12832 |
PolarSurfaceArea : 37.66 |
Druglikeness : 1.7125 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.68421 |
Molecula Flexibility : 0.45489 |
Molecular Complexity : 0.55002 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |