1-cyclohexyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C14H18N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H18N4O2S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(NC2CCCCC2)=S)c1)=O |
| InChI | InChI=1S/C14H18N4O2S/c19-18(20)13-8-4-5-11(9-13)10-15-17-14(21)16-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H2,16,17,21) |
| InChIK | JCRCFJHIGFTONV-UHFFFAOYSA-N |
| TotalMolweight | 306.389 |
| Molweight | 306.389 |
| MonoisotopicMass | 306.115046 |
| CLogP | 2.5176 |
| CLogS | -4.848 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 245.12 |
| Relative PSA | 0.37879 |
| PolarSurfaceArea | 114.33 |
| Druglikeness | -7.744 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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