Chemical : (2-ethyl-7H-purin-6-yl)thiourea
Casrn : 500285-04-1 |
MolName : (2-ethyl-7H-purin-6-yl)thiourea |
MolecularFormula : C8H10N6S |
Smiles : CCc(nc1NC(N)=S)nc2c1[nH]cn2 |
InChI : InChI=1S/C8H10N6S/c1-2-4-12-6-5(10-3-11-6)7(13-4)14-8(9)15/h3H,2H2,1H3,(H4,9,10,11,12,13,14,15) |
InChIK : RCVVLEMZMGMJTM-UHFFFAOYSA-N |
CanonicalSyTyLFy : b864484c28bef141 |
TotalMolweight : 222.275 |
Molweight : 222.275 |
MonoisotopicMass : 222.068764 |
CLogP : 0.4572 |
CLogS : -2.669 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 172.42 |
Relative PSA : 0.58943 |
PolarSurfaceArea : 124.6 |
Druglikeness : -0.40337 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : thio-amide/urea |
Shape Index : 0.53333 |
Molecula Flexibility : 0.25149 |
Molecular Complexity : 0.77625 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |