1-[(Z)-(3-oxocyclohexylidene)amino]-3-(2-phenylethyl)thiourea
Formula:C15H19N3OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-oxocyclohexylidene)amino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-oxocyclohexylidene)amino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C15H19N3OS |
| Smiles | O=C(CCC1)C/C1=N\NC(NCCc1ccccc1)=S |
| InChI | InChI=1S/C15H19N3OS/c19-14-8-4-7-13(11-14)17-18-15(20)16-10-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H2,16,18,20) |
| InChIK | JBGFTVRFGZRAJY-UHFFFAOYSA-N |
| TotalMolweight | 289.402 |
| Molweight | 289.402 |
| MonoisotopicMass | 289.124882 |
| CLogP | 2.774 |
| CLogS | -3.763 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 238.67 |
| Relative PSA | 0.31621 |
| PolarSurfaceArea | 85.58 |
| Druglikeness | -1.9947 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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