Chemical : (1,2,5)Thiadiazolo(3,4-d)pyrimidine-5,7(4H,6H)-dione, 6-methyl-
Casrn : 62700-60-1 |
MolName : (1,2,5)Thiadiazolo(3,4-d)pyrimidine-5,7(4H,6H)-dione, 6-methyl- |
MolecularFormula : C5H4N4O2S |
Smiles : CN(C(C1=NSNC1=N1)=O)C1=O |
InChI : InChI=1S/C5H4N4O2S/c1-9-4(10)2-3(6-5(9)11)8-12-7-2/h1H3,(H,6,8,11) |
InChIK : YWDRAGNBHJMDSG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 324dee64591c16b8 |
TotalMolweight : 184.179 |
Molweight : 184.179 |
MonoisotopicMass : 184.005496 |
CLogP : -1.4017 |
CLogS : -2.626 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 119.45 |
Relative PSA : 0.68313 |
PolarSurfaceArea : 99.43 |
Druglikeness : 2.6492 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.012372 |
Molecular Complexity : 0.79792 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |