1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(2-phenylethyl)thiourea
Formula:C14H14N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(2-phenylethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(2-phenylethyl)thiourea |
| MolecularFormula | C14H14N4O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(NCCc2ccccc2)=S)o1)=O |
| InChI | InChI=1S/C14H14N4O3S/c19-18(20)13-7-6-12(21-13)10-16-17-14(22)15-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,15,17,22) |
| InChIK | PPIPTRJFPJMLFF-UHFFFAOYSA-N |
| TotalMolweight | 318.356 |
| Molweight | 318.356 |
| MonoisotopicMass | 318.078661 |
| CLogP | 2.3502 |
| CLogS | -4.916 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 254.29 |
| Relative PSA | 0.42062 |
| PolarSurfaceArea | 127.47 |
| Druglikeness | 1.5129 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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