1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C16H15N3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C16H15N3Cl2S |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C16H15Cl2N3S/c17-14-7-4-8-15(18)13(14)11-20-21-16(22)19-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,19,21,22) |
| InChIK | LURCYJYDIPFUQL-UHFFFAOYSA-N |
| TotalMolweight | 352.288 |
| Molweight | 352.288 |
| MonoisotopicMass | 351.036371 |
| CLogP | 4.9437 |
| CLogS | -5.721 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 271.77 |
| Relative PSA | 0.22972 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 2.8779 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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