Chemical : (1)Benzothieno(2,3-d)pyrimidine-2(3H)-thione, 5,6,7,8-tetrahydro-4-phenyl-3-(2-phenylethyl)-
Casrn : 128352-83-0 |
MolName : (1)Benzothieno(2,3-d)pyrimidine-2(3H)-thione, 5,6,7,8-tetrahydro-4-phenyl-3-(2-phenylethyl)- |
MolecularFormula : C24H22N2S2 |
Smiles : S=C1N=C2SC(CCCC3)=C3C2=C(c2ccccc2)N1CCc1ccccc1 |
InChI : InChI=1S/C24H22N2S2/c27-24-25-23-21(19-13-7-8-14-20(19)28-23)22(18-11-5-2-6-12-18)26(24)16-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2 |
InChIK : JSGUEGQUIFMNRW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6efe4537e7281a6b |
TotalMolweight : 402.585 |
Molweight : 402.585 |
MonoisotopicMass : 402.122438 |
CLogP : 5.4685 |
CLogS : -4.863 |
H Acceptors : 2 |
TotalSurfaceArea : 304.39 |
Relative PSA : 0.19892 |
PolarSurfaceArea : 72.99 |
Druglikeness : -1.2184 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.46429 |
Molecula Flexibility : 0.34547 |
Molecular Complexity : 0.94323 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
2 Click to Load Molecule - (1)Benzothieno(2,3-d)pyrimidine-2(3H)-thione, 5,6,7,8-tetrahydro-4-phenyl-3-(2-phenylethyl)-
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