1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
Formula:C14H19N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C14H19N5O3S |
| Smiles | [O-][N+](c1cccc(/C=N\NC(NCCN2CCOCC2)=S)c1)=O |
| InChI | InChI=1S/C14H19N5O3S/c20-19(21)13-3-1-2-12(10-13)11-16-17-14(23)15-4-5-18-6-8-22-9-7-18/h1-3,10-11H,4-9H2,(H2,15,17,23) |
| InChIK | ONACRTAJODLGML-UHFFFAOYSA-N |
| TotalMolweight | 337.403 |
| Molweight | 337.403 |
| MonoisotopicMass | 337.12086 |
| CLogP | -0.2958 |
| CLogS | -2.764 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 266.68 |
| Relative PSA | 0.39898 |
| PolarSurfaceArea | 126.8 |
| Druglikeness | -0.69556 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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