1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[4-[(Z)-1-cyano-2-pyridin-4-ylethenyl]phenyl]thiourea
Formula:C22H20N4S
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[4-[(Z)-1-cyano-2-pyridin-4-ylethenyl]phenyl]thiourea is a drug-like molecule.
| MolName | 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[4-[(Z)-1-cyano-2-pyridin-4-ylethenyl]phenyl]thiourea |
| MolecularFormula | C22H20N4S |
| Smiles | N#C/C(/c(cc1)ccc1NC(NC1C(C2)C=CC2C1)=S)=C\c1ccncc1 |
| InChI | InChI=1S/C22H20N4S/c23-14-19(11-15-7-9-24-10-8-15)17-3-5-20(6-4-17)25-22(27)26-21-13-16-1-2-18(21)12-16/h1-11,16,18,21H,12-13H2,(H2,25,26,27) |
| InChIK | OGPOBWQWJVRHEC-UHFFFAOYSA-N |
| TotalMolweight | 372.495 |
| Molweight | 372.495 |
| MonoisotopicMass | 372.140866 |
| CLogP | 3.3448 |
| CLogS | -4.921 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 298.35 |
| Relative PSA | 0.25289 |
| PolarSurfaceArea | 92.83 |
| Druglikeness | -3.4909 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[4-[(Z)-1-cyano-2-pyridin-4-ylethenyl]phenyl]thiourea | 2 - 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[4-[(Z)-1-cyano-2-pyridin-4-ylethenyl]phenyl]thiourea
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