(1E)-2-amino-N-(2-nitroanilino)-2-sulfanylideneethanimidoyl cyanide
Formula:C9H7N5O2S
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(1E)-2-amino-N-(2-nitroanilino)-2-sulfanylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-(2-nitroanilino)-2-sulfanylideneethanimidoyl cyanide |
| MolecularFormula | C9H7N5O2S |
| Smiles | NC(/C(/C#N)=N/Nc(cccc1)c1[N+]([O-])=O)=S |
| InChI | InChI=1S/C9H7N5O2S/c10-5-7(9(11)17)13-12-6-3-1-2-4-8(6)14(15)16/h1-4,12H,(H2,11,17) |
| InChIK | JQQOOMBCCJYPAQ-UHFFFAOYSA-N |
| TotalMolweight | 249.254 |
| Molweight | 249.254 |
| MonoisotopicMass | 249.032045 |
| CLogP | 0.7495 |
| CLogS | -3.211 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 194.3 |
| Relative PSA | 0.56727 |
| PolarSurfaceArea | 152.11 |
| Druglikeness | -8.5847 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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