1-cyclohexyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea
Formula:C14H17N3F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H17N3F2S |
| Smiles | Fc(ccc(/C=N\NC(NC1CCCCC1)=S)c1)c1F |
| InChI | InChI=1S/C14H17F2N3S/c15-12-7-6-10(8-13(12)16)9-17-19-14(20)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,18,19,20) |
| InChIK | REWGULVDAULRDU-UHFFFAOYSA-N |
| TotalMolweight | 297.372 |
| Molweight | 297.372 |
| MonoisotopicMass | 297.111123 |
| CLogP | 3.6408 |
| CLogS | -5.016 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 234.15 |
| Relative PSA | 0.26662 |
| PolarSurfaceArea | 68.51 |
| Druglikeness | -3.9707 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7 |
| 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 | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-cyclohexyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea | 2 - 1-cyclohexyl-3-[(Z)-(3,4-difluorophenyl)methylideneamino]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off