1-anilino-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
Formula:C12H11N5O2S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
1-anilino-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-anilino-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea |
| MolecularFormula | C12H11N5O2S2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(NNc2ccccc2)=S)s1)=O |
| InChI | InChI=1S/C12H11N5O2S2/c18-17(19)11-7-6-10(21-11)8-13-15-12(20)16-14-9-4-2-1-3-5-9/h1-8,14H,(H2,15,16,20) |
| InChIK | STUHIZCFZODPGF-UHFFFAOYSA-N |
| TotalMolweight | 321.384 |
| Molweight | 321.384 |
| MonoisotopicMass | 321.035415 |
| CLogP | 3.1766 |
| CLogS | -4.551 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 244.48 |
| Relative PSA | 0.50994 |
| PolarSurfaceArea | 154.6 |
| Druglikeness | -1.6372 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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