(6Z)-6-[(5-bromofuran-2-yl)methylidene]-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C18H19N4O2BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[(5-bromofuran-2-yl)methylidene]-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[(5-bromofuran-2-yl)methylidene]-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C18H19N4O2BrS |
| Smiles | N=C(/C1=C/c(o2)ccc2Br)N2N=C(CCC3CCCCC3)SC2=NC1=O |
| InChI | InChI=1S/C18H19BrN4O2S/c19-14-8-7-12(25-14)10-13-16(20)23-18(21-17(13)24)26-15(22-23)9-6-11-4-2-1-3-5-11/h7-8,10-11,20H,1-6,9H2 |
| InChIK | SEUQEJOCTJXBPB-UHFFFAOYSA-N |
| TotalMolweight | 435.345 |
| Molweight | 435.345 |
| MonoisotopicMass | 434.041207 |
| CLogP | 2.8244 |
| CLogS | -3.981 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 286.4 |
| Relative PSA | 0.30311 |
| PolarSurfaceArea | 107.32 |
| Druglikeness | -2.193 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(5-bromofuran-2-yl)methylidene]-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(5-bromofuran-2-yl)methylidene]-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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