1-(3-chlorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C14H11N4O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3-chlorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3-chlorophenyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H11N4O2ClS |
| Smiles | [O-][N+](c1cccc(/C=N\NC(Nc2cccc(Cl)c2)=S)c1)=O |
| InChI | InChI=1S/C14H11ClN4O2S/c15-11-4-2-5-12(8-11)17-14(22)18-16-9-10-3-1-6-13(7-10)19(20)21/h1-9H,(H2,17,18,22) |
| InChIK | BBZJKLFUFSJOOL-UHFFFAOYSA-N |
| TotalMolweight | 334.786 |
| Molweight | 334.786 |
| MonoisotopicMass | 334.029123 |
| CLogP | 3.2766 |
| CLogS | -5.517 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 252.5 |
| Relative PSA | 0.36772 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -2.9753 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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