1-(3-morpholin-4-ylpropyl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
Formula:C15H21N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(3-morpholin-4-ylpropyl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C15H21N5O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(NCCCN2CCOCC2)=S)cc1)=O |
| InChI | InChI=1S/C15H21N5O3S/c21-20(22)14-4-2-13(3-5-14)12-17-18-15(24)16-6-1-7-19-8-10-23-11-9-19/h2-5,12H,1,6-11H2,(H2,16,18,24) |
| InChIK | UMLAFEZFEVIZDC-UHFFFAOYSA-N |
| TotalMolweight | 351.43 |
| Molweight | 351.43 |
| MonoisotopicMass | 351.13651 |
| CLogP | 0.1586 |
| CLogS | -3.034 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 280.44 |
| Relative PSA | 0.3794 |
| PolarSurfaceArea | 126.8 |
| Druglikeness | -0.79514 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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