[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]thiourea
Formula:C13H12N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]thiourea |
| MolecularFormula | C13H12N4S |
| Smiles | C#CCn1c(cccc2)c2c(/C=N\NC(N)=S)c1 |
| InChI | InChI=1S/C13H12N4S/c1-2-7-17-9-10(8-15-16-13(14)18)11-5-3-4-6-12(11)17/h1,3-6,8-9H,7H2,(H3,14,16,18) |
| InChIK | IBBOQBSFHHGAFA-UHFFFAOYSA-N |
| TotalMolweight | 256.332 |
| Molweight | 256.332 |
| MonoisotopicMass | 256.078266 |
| CLogP | 1.5811 |
| CLogS | -3.415 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 212.08 |
| Relative PSA | 0.34473 |
| PolarSurfaceArea | 87.43 |
| Druglikeness | 4.3174 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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