[(Z)-[2-(3-nitrophenyl)-2-oxoethylidene]amino]thiourea
Formula:C9H8N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[2-(3-nitrophenyl)-2-oxoethylidene]amino]thiourea is a drug-like molecule.
| MolName | [(Z)-[2-(3-nitrophenyl)-2-oxoethylidene]amino]thiourea |
| MolecularFormula | C9H8N4O3S |
| Smiles | NC(N/N=C\C(c1cc([N+]([O-])=O)ccc1)=O)=S |
| InChI | InChI=1S/C9H8N4O3S/c10-9(17)12-11-5-8(14)6-2-1-3-7(4-6)13(15)16/h1-5H,(H3,10,12,17) |
| InChIK | QQHSKRJZLRRELL-UHFFFAOYSA-N |
| TotalMolweight | 252.254 |
| Molweight | 252.254 |
| MonoisotopicMass | 252.031711 |
| CLogP | -0.5907 |
| CLogS | -3.426 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 192.13 |
| Relative PSA | 0.57097 |
| PolarSurfaceArea | 145.39 |
| Druglikeness | -2.5722 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64706 |
| 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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