1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
Formula:C17H21N3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is a drug-like molecule.
| MolName | 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea |
| MolecularFormula | C17H21N3S |
| Smiles | S=C(NC1C(CC2)CC2C1)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C17H21N3S/c21-17(19-16-12-14-8-9-15(16)11-14)20-18-10-4-7-13-5-2-1-3-6-13/h1-7,10,14-16H,8-9,11-12H2,(H2,19,20,21) |
| InChIK | DVGSPFCAJAEAFV-UHFFFAOYSA-N |
| TotalMolweight | 299.441 |
| Molweight | 299.441 |
| MonoisotopicMass | 299.145617 |
| CLogP | 3.3609 |
| CLogS | -4.816 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 245.69 |
| Relative PSA | 0.2541 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.2565 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea | 2 - 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
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