1-(2-nitrophenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
Formula:C26H21N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-nitrophenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea is not a drug-like molecule.
| MolName | 1-(2-nitrophenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea |
| MolecularFormula | C26H21N5O2S |
| Smiles | [O-][N+](c(cccc1)c1NC(N/N=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1)=S)=O |
| InChI | InChI=1S/C26H21N5O2S/c32-31(33)25-14-8-7-13-24(25)28-26(34)29-27-19-20-15-17-23(18-16-20)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H,(H2,28,29,34) |
| InChIK | AJUQQLSOJFUABY-UHFFFAOYSA-N |
| TotalMolweight | 467.552 |
| Molweight | 467.552 |
| MonoisotopicMass | 467.141595 |
| CLogP | 5.265 |
| CLogS | -8.957 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 366.9 |
| Relative PSA | 0.26274 |
| PolarSurfaceArea | 117.57 |
| Druglikeness | -2.2912 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 10 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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