1-(2-phenylethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C15H16N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-phenylethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-phenylethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C15H16N4S |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C15H16N4S/c20-15(17-11-9-13-6-2-1-3-7-13)19-18-12-14-8-4-5-10-16-14/h1-8,10,12H,9,11H2,(H2,17,19,20) |
| InChIK | BEOVDXWRLKDDOU-UHFFFAOYSA-N |
| TotalMolweight | 284.386 |
| Molweight | 284.386 |
| MonoisotopicMass | 284.109566 |
| CLogP | 2.7848 |
| CLogS | -3.478 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 239.69 |
| Relative PSA | 0.30623 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.842 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-(2-phenylethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea | 2 - 1-(2-phenylethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
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