1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
Formula:C17H18N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea |
| MolecularFormula | C17H18N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\NC(NCC2OCCC2)=S)o1)=O |
| InChI | InChI=1S/C17H18N4O4S/c22-21(23)13-5-3-12(4-6-13)16-8-7-15(25-16)11-19-20-17(26)18-10-14-2-1-9-24-14/h3-8,11,14H,1-2,9-10H2,(H2,18,20,26)/t14-/m1/s1 |
| InChIK | SPBSDEOERZFONQ-CQSZACIVSA-N |
| TotalMolweight | 374.42 |
| Molweight | 374.42 |
| MonoisotopicMass | 374.104876 |
| CLogP | 2.2006 |
| CLogS | -5.419 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 290.81 |
| Relative PSA | 0.40219 |
| PolarSurfaceArea | 136.7 |
| Druglikeness | -1.5991 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea | 2 - 1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
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