Chemical : (1-{[2-(Diethylamino)ethyl]amino}-9-oxo-9H-thioxanthen-4-yl)methyl methanesulfonate
Casrn : 30922-68-0 |
MolName : (1-{[2-(Diethylamino)ethyl]amino}-9-oxo-9H-thioxanthen-4-yl)methyl methanesulfonate |
MolecularFormula : C21H26N2O4S2 |
Smiles : CCN(CC)CCNc1c(C(c(cccc2)c2S2)=O)c2c(COS(C)(=O)=O)cc1 |
InChI : InChI=1S/C21H26N2O4S2/c1-4-23(5-2)13-12-22-17-11-10-15(14-27-29(3,25)26)21-19(17)20(24)16-8-6-7-9-18(16)28-21/h6-11,22H,4-5,12-14H2,1-3H3 |
InChIK : YYOFXKOUMJOLIW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 82d0266bf19b0bf |
TotalMolweight : 434.579 |
Molweight : 434.579 |
MonoisotopicMass : 434.133398 |
CLogP : 3.2966 |
CLogS : -4.737 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 320.68 |
Relative PSA : 0.26232 |
PolarSurfaceArea : 109.39 |
Druglikeness : 7.1512 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.48276 |
Molecula Flexibility : 0.48453 |
Molecular Complexity : 0.90752 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
2 Click to Load Molecule - (1-{[2-(Diethylamino)ethyl]amino}-9-oxo-9H-thioxanthen-4-yl)methyl methanesulfonate
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