[(E)-(4-nitrophenyl)methylideneamino]thiourea
Formula:C8H8N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-(4-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(E)-(4-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C8H8N4O2S |
| Smiles | NC(N/N=C/c(cc1)ccc1[N+]([O-])=O)=S |
| InChI | InChI=1S/C8H8N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H3,9,11,15) |
| InChIK | HSDCBIHJEGDMDO-UHFFFAOYSA-N |
| TotalMolweight | 224.244 |
| Molweight | 224.244 |
| MonoisotopicMass | 224.036796 |
| CLogP | 0.6104 |
| CLogS | -3.358 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 174.38 |
| Relative PSA | 0.55431 |
| PolarSurfaceArea | 128.32 |
| Druglikeness | -3.0248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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