2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoic acid
Formula:C15H19N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C15H19N3O2S |
| Smiles | OC(c1c(/C=N\NC(NC2CCCCC2)=S)cccc1)=O |
| InChI | InChI=1S/C15H19N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2,(H,19,20)(H2,17,18,21) |
| InChIK | LGTLHOQDPTVIPZ-UHFFFAOYSA-N |
| TotalMolweight | 305.401 |
| Molweight | 305.401 |
| MonoisotopicMass | 305.119797 |
| CLogP | 2.9243 |
| CLogS | -4.401 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 245.55 |
| Relative PSA | 0.3607 |
| PolarSurfaceArea | 105.81 |
| Druglikeness | -2.6273 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoic acid | 2 - 2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]benzoic acid
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