3-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
Formula:C15H12N3O2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 3-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid |
| MolecularFormula | C15H12N3O2FS |
| Smiles | OC(c1cccc(NC(N/N=C\c(cc2)ccc2F)=S)c1)=O |
| InChI | InChI=1S/C15H12FN3O2S/c16-12-6-4-10(5-7-12)9-17-19-15(22)18-13-3-1-2-11(8-13)14(20)21/h1-9H,(H,20,21)(H2,18,19,22) |
| InChIK | UCSHAQBIRQMFAM-UHFFFAOYSA-N |
| TotalMolweight | 317.343 |
| Molweight | 317.343 |
| MonoisotopicMass | 317.063425 |
| CLogP | 3.1781 |
| CLogS | -4.648 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 243.86 |
| Relative PSA | 0.3632 |
| PolarSurfaceArea | 105.81 |
| Druglikeness | 0.71271 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid | 2 - 3-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
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