[(Z)-[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazol-4-yl]methylideneamino]thiourea
Formula:C12H12N6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazol-4-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-(2-cyanoethyl)-3-thiophen-2-ylpyrazol-4-yl]methylideneamino]thiourea |
| MolecularFormula | C12H12N6S2 |
| Smiles | NC(N/N=C\c1cn(CCC#N)nc1-c1cccs1)=S |
| InChI | InChI=1S/C12H12N6S2/c13-4-2-5-18-8-9(7-15-16-12(14)19)11(17-18)10-3-1-6-20-10/h1,3,6-8H,2,5H2,(H3,14,16,19) |
| InChIK | GURWNYNNILINMZ-UHFFFAOYSA-N |
| TotalMolweight | 304.401 |
| Molweight | 304.401 |
| MonoisotopicMass | 304.056484 |
| CLogP | 1.324 |
| CLogS | -3.787 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 243.6 |
| Relative PSA | 0.4844 |
| PolarSurfaceArea | 152.35 |
| Druglikeness | -0.975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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