1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-cyclohexylthiourea
Formula:C22H22N3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-cyclohexylthiourea is not a drug-like molecule.
| MolName | 1-[(Z)-(10-chloroanthracen-9-yl)methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C22H22N3ClS |
| Smiles | S=C(NC1CCCCC1)N/N=C\c(c1ccccc11)c(cccc2)c2c1Cl |
| InChI | InChI=1S/C22H22ClN3S/c23-21-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)21)14-24-26-22(27)25-15-8-2-1-3-9-15/h4-7,10-15H,1-3,8-9H2,(H2,25,26,27) |
| InChIK | MWYCVZAKGKWGKF-UHFFFAOYSA-N |
| TotalMolweight | 395.957 |
| Molweight | 395.957 |
| MonoisotopicMass | 395.122294 |
| CLogP | 6.434 |
| CLogS | -8.336 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 306.07 |
| Relative PSA | 0.20397 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -2.5755 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| StereoCon |
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