[(Z)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]thiourea
Formula:C14H13N6FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C14H13N6FS |
| Smiles | NC(N/N=C\c1cn(CCC#N)nc1-c(cc1)ccc1F)=S |
| InChI | InChI=1S/C14H13FN6S/c15-12-4-2-10(3-5-12)13-11(8-18-19-14(17)22)9-21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22) |
| InChIK | GNFQHOSHQDXZGA-UHFFFAOYSA-N |
| TotalMolweight | 316.363 |
| Molweight | 316.363 |
| MonoisotopicMass | 316.090642 |
| CLogP | 1.4013 |
| CLogS | -4.18 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 254.01 |
| Relative PSA | 0.38439 |
| PolarSurfaceArea | 124.11 |
| Druglikeness | -3.7768 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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