(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Formula:C14H16N3OBrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C14H16N3OBrS2 |
| Smiles | O=C(/C(/N1)=C\c(s2)ccc2Br)N(CN2CCCCC2)C1=S |
| InChI | InChI=1S/C14H16BrN3OS2/c15-12-5-4-10(21-12)8-11-13(19)18(14(20)16-11)9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,20) |
| InChIK | HDMXDTZBZUFELG-UHFFFAOYSA-N |
| TotalMolweight | 386.337 |
| Molweight | 386.337 |
| MonoisotopicMass | 384.991813 |
| CLogP | 3.1304 |
| CLogS | -4.227 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 250.62 |
| Relative PSA | 0.31905 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | 0.27857 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| 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-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one | 2 - (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
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