Chemical : (2,6-dichlorophenyl)-(3,5-dimethyl-1,3,5-triazinan-1-yl)methanethione
Casrn : 57381-66-5 |
MolName : (2,6-dichlorophenyl)-(3,5-dimethyl-1,3,5-triazinan-1-yl)methanethione |
MolecularFormula : C12H15N3Cl2S |
Smiles : CN(CN(C)C1)CN1C(c(c(Cl)ccc1)c1Cl)=S |
InChI : InChI=1S/C12H15Cl2N3S/c1-15-6-16(2)8-17(7-15)12(18)11-9(13)4-3-5-10(11)14/h3-5H,6-8H2,1-2H3 |
InChIK : OCJHNOIMRJGTFI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 568cc99d4301a292 |
TotalMolweight : 304.244 |
Molweight : 304.244 |
MonoisotopicMass : 303.036371 |
CLogP : 3.7224 |
CLogS : -3.24 |
H Acceptors : 3 |
TotalSurfaceArea : 220.01 |
Relative PSA : 0.17567 |
PolarSurfaceArea : 41.81 |
Druglikeness : 1.634 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : thio-amide/urea |
Shape Index : 0.5 |
Molecula Flexibility : 0.48484 |
Molecular Complexity : 0.71581 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
2 Click to Load Molecule - (2,6-dichlorophenyl)-(3,5-dimethyl-1,3,5-triazinan-1-yl)methanethione
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