4-nitro-2-(thiophene-2-carbonylcarbamothioylamino)phenolate
Formula:C12H8N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-nitro-2-(thiophene-2-carbonylcarbamothioylamino)phenolate is a drug-like molecule.
| MolName | 4-nitro-2-(thiophene-2-carbonylcarbamothioylamino)phenolate |
| MolecularFormula | C12H8N3O4S2 |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1NC(NC(c1cccs1)=O)=S |
| InChI | InChI=1S/C12H9N3O4S2/c16-9-4-3-7(15(18)19)6-8(9)13-12(20)14-11(17)10-2-1-5-21-10/h1-6,16H,(H2,13,14,17,20)/p-1 |
| InChIK | HVSCGWAHBIMCGF-UHFFFAOYSA-M |
| TotalMolweight | 322.345 |
| Molweight | 322.345 |
| MonoisotopicMass | 321.995622 |
| CLogP | 0.0108 |
| CLogS | -3.847 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 233.54 |
| Relative PSA | 0.55245 |
| PolarSurfaceArea | 170.34 |
| Druglikeness | -1.903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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