1-(2-nitrophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
Formula:C13H11N5O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-nitrophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-nitrophenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea |
| MolecularFormula | C13H11N5O2S |
| Smiles | [O-][N+](c(cccc1)c1NC(N/N=C\c1cnccc1)=S)=O |
| InChI | InChI=1S/C13H11N5O2S/c19-18(20)12-6-2-1-5-11(12)16-13(21)17-15-9-10-4-3-7-14-8-10/h1-9H,(H2,16,17,21) |
| InChIK | JAMAJHSQDGFMHP-UHFFFAOYSA-N |
| TotalMolweight | 301.329 |
| Molweight | 301.329 |
| MonoisotopicMass | 301.063345 |
| CLogP | 1.6697 |
| CLogS | -3.986 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 235.84 |
| Relative PSA | 0.44021 |
| PolarSurfaceArea | 127.22 |
| Druglikeness | -3.0331 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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