1-phenyl-3-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]thiourea
Formula:C17H17N3OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-phenyl-3-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-phenyl-3-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]thiourea |
| MolecularFormula | C17H17N3OS2 |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cc(OC2CSC2)ccc1 |
| InChI | InChI=1S/C17H17N3OS2/c22-17(19-14-6-2-1-3-7-14)20-18-10-13-5-4-8-15(9-13)21-16-11-23-12-16/h1-10,16H,11-12H2,(H2,19,20,22) |
| InChIK | SGXXGKDUMAPILD-UHFFFAOYSA-N |
| TotalMolweight | 343.474 |
| Molweight | 343.474 |
| MonoisotopicMass | 343.081302 |
| CLogP | 3.6368 |
| CLogS | -5.17 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 267.42 |
| Relative PSA | 0.33625 |
| PolarSurfaceArea | 103.04 |
| Druglikeness | 2.8473 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon |
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