1-benzyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C15H14N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H14N4O2S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(NCc2ccccc2)=S)c1)=O |
| InChI | InChI=1S/C15H14N4O2S/c20-19(21)14-8-4-7-13(9-14)11-17-18-15(22)16-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H2,16,18,22) |
| InChIK | OSJWCTOWAAPZNS-UHFFFAOYSA-N |
| TotalMolweight | 314.368 |
| Molweight | 314.368 |
| MonoisotopicMass | 314.083746 |
| CLogP | 2.38 |
| CLogS | -4.597 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 250.84 |
| Relative PSA | 0.37016 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -2.5858 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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