(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Formula:C13H14N3O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C13H14N3O2BrS2 |
| Smiles | O=C(/C(/N1)=C\c(s2)ccc2Br)N(CN2CCOCC2)C1=S |
| InChI | InChI=1S/C13H14BrN3O2S2/c14-11-2-1-9(21-11)7-10-12(18)17(13(20)15-10)8-16-3-5-19-6-4-16/h1-2,7H,3-6,8H2,(H,15,20) |
| InChIK | NLPCGWGVNAPOKC-UHFFFAOYSA-N |
| TotalMolweight | 388.309 |
| Molweight | 388.309 |
| MonoisotopicMass | 386.971078 |
| CLogP | 1.9664 |
| CLogS | -3.338 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 246.86 |
| Relative PSA | 0.36442 |
| PolarSurfaceArea | 105.14 |
| Druglikeness | 1.1784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
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