1-cyclohexyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
Formula:C18H20N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-cyclohexyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea |
| MolecularFormula | C18H20N4O3S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(NC2CCCCC2)=S)o1)=O |
| InChI | InChI=1S/C18H20N4O3S/c23-22(24)15-8-6-13(7-9-15)17-11-10-16(25-17)12-19-21-18(26)20-14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,20,21,26) |
| InChIK | GMEXBNCTLYAVCX-UHFFFAOYSA-N |
| TotalMolweight | 372.448 |
| Molweight | 372.448 |
| MonoisotopicMass | 372.125611 |
| CLogP | 3.4565 |
| CLogS | -6.308 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 294.57 |
| Relative PSA | 0.36311 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | -5.4213 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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