[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
Formula:C14H14N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C14H14N6S |
| Smiles | NC(N/N=C\c1cn(CCC#N)nc1-c1ccccc1)=S |
| InChI | InChI=1S/C14H14N6S/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21) |
| InChIK | BBZLLQZQZBAWOS-UHFFFAOYSA-N |
| TotalMolweight | 298.373 |
| Molweight | 298.373 |
| MonoisotopicMass | 298.100064 |
| CLogP | 1.3005 |
| CLogS | -3.866 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 247.66 |
| Relative PSA | 0.39425 |
| PolarSurfaceArea | 124.11 |
| Druglikeness | -2.4368 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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