1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
Formula:C16H16N3O3BrS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea |
| MolecularFormula | C16H16N3O3BrS2 |
| Smiles | O=S(CC1)(C[C@@H]1NC(N/N=C\c1ccc(-c(cc2)ccc2Br)o1)=S)=O |
| InChI | InChI=1S/C16H16BrN3O3S2/c17-12-3-1-11(2-4-12)15-6-5-14(23-15)9-18-20-16(24)19-13-7-8-25(21,22)10-13/h1-6,9,13H,7-8,10H2,(H2,19,20,24)/t13-/m1/s1 |
| InChIK | VGBNADUKTRTIFD-CYBMUJFWSA-N |
| TotalMolweight | 442.357 |
| Molweight | 442.357 |
| MonoisotopicMass | 440.981643 |
| CLogP | 2.9113 |
| CLogS | -5.652 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 290.59 |
| Relative PSA | 0.36175 |
| PolarSurfaceArea | 124.17 |
| Druglikeness | 0.40559 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea | 2 - 1-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
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