1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
Formula:C13H17N3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea |
| MolecularFormula | C13H17N3S2 |
| Smiles | S=C(NC1C(CC2)CC2C1)N/N=C\c1cccs1 |
| InChI | InChI=1S/C13H17N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2,(H2,15,16,17) |
| InChIK | XMFRBUFYKPKFES-UHFFFAOYSA-N |
| TotalMolweight | 279.431 |
| Molweight | 279.431 |
| MonoisotopicMass | 279.086387 |
| CLogP | 3.2092 |
| CLogS | -4.534 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 215.13 |
| Relative PSA | 0.38484 |
| PolarSurfaceArea | 96.75 |
| Druglikeness | 3.9681 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| StereoCon | unknown chirality |
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1 - 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea | 2 - 1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
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