1-cyclohexyl-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]thiourea
Formula:C14H17N3Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H17N3Cl2S |
| Smiles | S=C(NC1CCCCC1)N/N=C\c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C14H17Cl2N3S/c15-12-7-4-8-13(16)11(12)9-17-19-14(20)18-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H2,18,19,20) |
| InChIK | WXWPQUOAOCOZRM-UHFFFAOYSA-N |
| TotalMolweight | 330.282 |
| Molweight | 330.282 |
| MonoisotopicMass | 329.052021 |
| CLogP | 4.6512 |
| CLogS | -5.86 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 252.29 |
| Relative PSA | 0.24745 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -2.5755 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| StereoCon |
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