Chemical : (1R,2S)-1-(5-Bromo-3-methyl-2-methylthioimidazol-4-yl)-2-(6-methylpyrazin-2-yl)propan-1-ol
Casrn : 138335-86-1 |
MolName : (1R,2S)-1-(5-Bromo-3-methyl-2-methylthioimidazol-4-yl)-2-(6-methylpyrazin-2-yl)propan-1-ol |
MolecularFormula : C13H17N4OBrS |
Smiles : C[C@H]([C@H](c(n(C)c(SC)n1)c1Br)O)c1nc(C)cnc1 |
InChI : InChI=1S/C13H17BrN4OS/c1-7-5-15-6-9(16-7)8(2)11(19)10-12(14)17-13(20-4)18(10)3/h5-6,8,11,19H,1-4H3/t8-,11+/m0/s1 |
InChIK : MFYRLEAIRLKQPQ-GZMMTYOYSA-N |
CanonicalSyTyLFy : 7aa7f4c51cc0347a |
TotalMolweight : 357.275 |
Molweight : 357.275 |
MonoisotopicMass : 356.030642 |
CLogP : 1.5574 |
CLogS : -1.592 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 235.01 |
Relative PSA : 0.29943 |
PolarSurfaceArea : 89.13 |
Druglikeness : 0.35855 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.52231 |
Molecular Complexity : 0.81145 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
2 Click to Load Molecule - (1R,2S)-1-(5-Bromo-3-methyl-2-methylthioimidazol-4-yl)-2-(6-methylpyrazin-2-yl)propan-1-ol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|