1-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-3-phenylthiourea
Formula:C17H17N3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]-3-phenylthiourea |
| MolecularFormula | C17H17N3S |
| Smiles | S=C(Nc1ccccc1)N/N=C\c1cc(CCC2)c2cc1 |
| InChI | InChI=1S/C17H17N3S/c21-17(19-16-7-2-1-3-8-16)20-18-12-13-9-10-14-5-4-6-15(14)11-13/h1-3,7-12H,4-6H2,(H2,19,20,21) |
| InChIK | HVRCMTFIRBFFHL-UHFFFAOYSA-N |
| TotalMolweight | 295.409 |
| Molweight | 295.409 |
| MonoisotopicMass | 295.114317 |
| CLogP | 4.407 |
| CLogS | -5.143 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 241.19 |
| Relative PSA | 0.25884 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -0.83618 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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