1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
Formula:C14H16N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea |
| MolecularFormula | C14H16N4S |
| Smiles | S=C(NC1C(C2)C=CC2C1)N/N=C\c1ncccc1 |
| InChI | InChI=1S/C14H16N4S/c19-14(17-13-8-10-4-5-11(13)7-10)18-16-9-12-3-1-2-6-15-12/h1-6,9-11,13H,7-8H2,(H2,17,18,19) |
| InChIK | FDGNWURDHJXDAX-UHFFFAOYSA-N |
| TotalMolweight | 272.375 |
| Molweight | 272.375 |
| MonoisotopicMass | 272.109566 |
| CLogP | 2.1203 |
| CLogS | -3.525 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 216.93 |
| Relative PSA | 0.33836 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea | 2 - 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(Z)-pyridin-2-ylmethylideneamino]thiourea
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