1-(2-hydroxyethyl)-1-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
Formula:C16H16N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-hydroxyethyl)-1-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-(2-hydroxyethyl)-1-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea |
| MolecularFormula | C16H16N4O3S |
| Smiles | [O-][N+](c1ccc(/C=N\N(CCO)C(Nc2ccccc2)=S)cc1)=O |
| InChI | InChI=1S/C16H16N4O3S/c21-11-10-19(16(24)18-14-4-2-1-3-5-14)17-12-13-6-8-15(9-7-13)20(22)23/h1-9,12,21H,10-11H2,(H,18,24) |
| InChIK | LMWWOJNJJJCHQH-UHFFFAOYSA-N |
| TotalMolweight | 344.394 |
| Molweight | 344.394 |
| MonoisotopicMass | 344.094311 |
| CLogP | 2.1872 |
| CLogS | -4.069 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 269.79 |
| Relative PSA | 0.36339 |
| PolarSurfaceArea | 125.77 |
| Druglikeness | -1.6535 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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