(1E)-1-(3-phenacyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea
Formula:C18H17N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-(3-phenacyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea is a drug-like molecule.
| MolName | (1E)-1-(3-phenacyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea |
| MolecularFormula | C18H17N3OS2 |
| Smiles | O=C(CN(CCS1)/C1=N\C(Nc1ccccc1)=S)c1ccccc1 |
| InChI | InChI=1S/C18H17N3OS2/c22-16(14-7-3-1-4-8-14)13-21-11-12-24-18(21)20-17(23)19-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,23) |
| InChIK | IDOVHEZMRCLILN-UHFFFAOYSA-N |
| TotalMolweight | 355.485 |
| Molweight | 355.485 |
| MonoisotopicMass | 355.081302 |
| CLogP | 3.1725 |
| CLogS | -4.699 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 273.48 |
| Relative PSA | 0.31099 |
| PolarSurfaceArea | 102.09 |
| Druglikeness | 3.0807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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