Chemical : (2,4-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone
Casrn : 898781-84-5 |
MolName : (2,4-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NOS |
Smiles : Cc(cc1)cc(C)c1C(c1c(CN2CCSCC2)cccc1)=O |
InChI : InChI=1S/C20H23NOS/c1-15-7-8-18(16(2)13-15)20(22)19-6-4-3-5-17(19)14-21-9-11-23-12-10-21/h3-8,13H,9-12,14H2,1-2H3 |
InChIK : XMAFKWUZNHDPLQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : e7d89f2633fe88dc |
TotalMolweight : 325.475 |
Molweight : 325.475 |
MonoisotopicMass : 325.150034 |
CLogP : 3.4762 |
CLogS : -4.671 |
H Acceptors : 2 |
TotalSurfaceArea : 258.38 |
Relative PSA : 0.1319 |
PolarSurfaceArea : 45.61 |
Druglikeness : 2.3736 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.5356 |
Molecular Complexity : 0.78878 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
2 Click to Load Molecule - (2,4-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone
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