1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C17H16N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-cyanophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C17H16N4S |
| Smiles | N#Cc1ccc(/C=N\NC(NCCc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C17H16N4S/c18-12-15-6-8-16(9-7-15)13-20-21-17(22)19-11-10-14-4-2-1-3-5-14/h1-9,13H,10-11H2,(H2,19,21,22) |
| InChIK | WHUWQWAOQRSISE-UHFFFAOYSA-N |
| TotalMolweight | 308.408 |
| Molweight | 308.408 |
| MonoisotopicMass | 308.109566 |
| CLogP | 3.5673 |
| CLogS | -5.022 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 262.64 |
| Relative PSA | 0.28933 |
| PolarSurfaceArea | 92.3 |
| Druglikeness | -1.438 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.77273 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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