1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea
Formula:C18H19N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C18H19N3O2S |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C18H19N3O2S/c24-18(19-9-8-14-4-2-1-3-5-14)21-20-13-15-6-7-16-17(12-15)23-11-10-22-16/h1-7,12-13H,8-11H2,(H2,19,21,24) |
| InChIK | CPFBWHUFHYLLSH-UHFFFAOYSA-N |
| TotalMolweight | 341.434 |
| Molweight | 341.434 |
| MonoisotopicMass | 341.119797 |
| CLogP | 3.7105 |
| CLogS | -4.431 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 274.95 |
| Relative PSA | 0.2998 |
| PolarSurfaceArea | 86.97 |
| Druglikeness | -4.4035 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea | 2 - 1-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-phenylethyl)thiourea
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