1-benzyl-3-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]thiourea
Formula:C19H16N6O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]thiourea |
| MolecularFormula | C19H16N6O2S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(NCc1ccccc1)=S)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C19H16N6O2S2/c26-25(27)16-11-15(7-8-17(16)29-19-20-9-4-10-21-19)13-23-24-18(28)22-12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H2,22,24,28) |
| InChIK | BEISRXGLLLLMCA-UHFFFAOYSA-N |
| TotalMolweight | 424.508 |
| Molweight | 424.508 |
| MonoisotopicMass | 424.077614 |
| CLogP | 2.88 |
| CLogS | -5.148 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 325.61 |
| Relative PSA | 0.40625 |
| PolarSurfaceArea | 165.41 |
| Druglikeness | -2.2418 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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