1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea
Formula:C14H17N4O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea is a drug-like molecule.
| MolName | 1-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclohexylthiourea |
| MolecularFormula | C14H17N4O2ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(NC1CCCCC1)=S)cc1)c1Cl)=O |
| InChI | InChI=1S/C14H17ClN4O2S/c15-12-7-6-10(8-13(12)19(20)21)9-16-18-14(22)17-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,17,18,22) |
| InChIK | ORZARCBAMHFGGI-UHFFFAOYSA-N |
| TotalMolweight | 340.834 |
| Molweight | 340.834 |
| MonoisotopicMass | 340.076073 |
| CLogP | 3.1236 |
| CLogS | -5.584 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 260.54 |
| Relative PSA | 0.35638 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -7.6759 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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