1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C16H16N3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C16H16N3ClS |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C16H16ClN3S/c17-15-9-5-4-8-14(15)12-19-20-16(21)18-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,18,20,21) |
| InChIK | QUKYFVRLDWWACA-UHFFFAOYSA-N |
| TotalMolweight | 317.843 |
| Molweight | 317.843 |
| MonoisotopicMass | 317.075344 |
| CLogP | 4.3377 |
| CLogS | -4.985 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 256.35 |
| Relative PSA | 0.24353 |
| 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 | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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