1-[(Z)-(3-bromophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C16H16N3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-bromophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-bromophenyl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C16H16N3BrS |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C16H16BrN3S/c17-15-8-4-7-14(11-15)12-19-20-16(21)18-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H2,18,20,21) |
| InChIK | ZUXOPQTTWCOCMW-UHFFFAOYSA-N |
| TotalMolweight | 362.294 |
| Molweight | 362.294 |
| MonoisotopicMass | 361.024828 |
| CLogP | 4.4569 |
| CLogS | -5.083 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 259.56 |
| Relative PSA | 0.24052 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | 1.052 |
| 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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