1-benzyl-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea
Formula:C15H13N4O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H13N4O2ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(NCc1ccccc1)=S)cc1)c1Cl)=O |
| InChI | InChI=1S/C15H13ClN4O2S/c16-13-7-6-12(8-14(13)20(21)22)10-18-19-15(23)17-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,19,23) |
| InChIK | SVADUHHLZKOLOU-UHFFFAOYSA-N |
| TotalMolweight | 348.813 |
| Molweight | 348.813 |
| MonoisotopicMass | 348.044773 |
| CLogP | 2.986 |
| CLogS | -5.333 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 266.26 |
| Relative PSA | 0.34872 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -2.5317 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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