[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]thiourea
Formula:C12H15N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C12H15N5O3S |
| Smiles | NC(N/N=C\c(cc1)cc([N+]([O-])=O)c1N1CCOCC1)=S |
| InChI | InChI=1S/C12H15N5O3S/c13-12(21)15-14-8-9-1-2-10(11(7-9)17(18)19)16-3-5-20-6-4-16/h1-2,7-8H,3-6H2,(H3,13,15,21) |
| InChIK | IJVZMWNRTNZAJE-UHFFFAOYSA-N |
| TotalMolweight | 309.349 |
| Molweight | 309.349 |
| MonoisotopicMass | 309.08956 |
| CLogP | 0.2794 |
| CLogS | -3.461 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 236.22 |
| Relative PSA | 0.46656 |
| PolarSurfaceArea | 140.79 |
| Druglikeness | -1.7699 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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