1-benzyl-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
Formula:C14H14N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea |
| MolecularFormula | C14H14N4S |
| Smiles | S=C(NCc1ccccc1)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C14H14N4S/c19-14(16-10-12-5-2-1-3-6-12)18-17-11-13-7-4-8-15-9-13/h1-9,11H,10H2,(H2,16,18,19) |
| InChIK | ODBAVVWEGBXREH-UHFFFAOYSA-N |
| TotalMolweight | 270.359 |
| Molweight | 270.359 |
| MonoisotopicMass | 270.093916 |
| CLogP | 2.3007 |
| CLogS | -3.342 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 225.93 |
| Relative PSA | 0.32488 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 2.6555 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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