1-benzyl-3-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
Formula:C19H21N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C19H21N5O3S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(NCc2ccccc2)=S)c1N1CCOCC1)=O |
| InChI | InChI=1S/C19H21N5O3S/c25-24(26)17-6-7-18(23-8-10-27-11-9-23)16(12-17)14-21-22-19(28)20-13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H2,20,22,28) |
| InChIK | PBALPOIYSCRLGA-UHFFFAOYSA-N |
| TotalMolweight | 399.474 |
| Molweight | 399.474 |
| MonoisotopicMass | 399.13651 |
| CLogP | 2.049 |
| CLogS | -4.7 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 312.68 |
| Relative PSA | 0.34028 |
| PolarSurfaceArea | 126.8 |
| Druglikeness | -1.6892 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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