2-[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetonitrile
Formula:C14H10N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C14H10N4OS |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(\C(N2)=O)/NC2=S)c1 |
| InChI | InChI=1S/C14H10N4OS/c15-5-6-18-8-9(10-3-1-2-4-12(10)18)7-11-13(19)17-14(20)16-11/h1-4,7-8H,6H2,(H2,16,17,19,20) |
| InChIK | SWXYLKRSUCBKSI-UHFFFAOYSA-N |
| TotalMolweight | 282.326 |
| Molweight | 282.326 |
| MonoisotopicMass | 282.057531 |
| CLogP | 0.9026 |
| CLogS | -3.161 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 217.12 |
| Relative PSA | 0.38868 |
| PolarSurfaceArea | 101.94 |
| Druglikeness | -0.31285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetonitrile
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