1-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(oxolan-2-ylmethyl)thiourea
Formula:C15H18N3OFS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(oxolan-2-ylmethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(oxolan-2-ylmethyl)thiourea |
| MolecularFormula | C15H18N3OFS2 |
| Smiles | Fc(cc1)cc2c1SCC/C2=N/NC(NCC1OCCC1)=S |
| InChI | InChI=1S/C15H18FN3OS2/c16-10-3-4-14-12(8-10)13(5-7-22-14)18-19-15(21)17-9-11-2-1-6-20-11/h3-4,8,11H,1-2,5-7,9H2,(H2,17,19,21)/t11-/m1/s1 |
| InChIK | PFEDSJQFAQWMQR-LLVKDONJSA-N |
| TotalMolweight | 339.458 |
| Molweight | 339.458 |
| MonoisotopicMass | 339.08753 |
| CLogP | 1.9895 |
| CLogS | -5.069 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 253.76 |
| Relative PSA | 0.35435 |
| PolarSurfaceArea | 103.04 |
| Druglikeness | -0.49088 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| StereoCon | racemate |
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1 - 1-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(oxolan-2-ylmethyl)thiourea | 2 - 1-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(oxolan-2-ylmethyl)thiourea
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