1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
Formula:C15H18N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea |
| MolecularFormula | C15H18N4O4S |
| Smiles | [O-][N+](c1c(/C=N\NC(NC2CCCCC2)=S)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H18N4O4S/c20-19(21)12-7-14-13(22-9-23-14)6-10(12)8-16-18-15(24)17-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,17,18,24) |
| InChIK | CFNWHCAIOBRMFP-UHFFFAOYSA-N |
| TotalMolweight | 350.398 |
| Molweight | 350.398 |
| MonoisotopicMass | 350.104876 |
| CLogP | 2.629 |
| CLogS | -5.559 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 265.38 |
| Relative PSA | 0.42524 |
| PolarSurfaceArea | 132.79 |
| Druglikeness | -7.7656 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea | 2 - 1-cyclohexyl-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
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