[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]thiourea
Formula:C12H11N4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]thiourea |
| MolecularFormula | C12H11N4BrS |
| Smiles | NC(N/N=C\c1cccn1-c(cc1)ccc1Br)=S |
| InChI | InChI=1S/C12H11BrN4S/c13-9-3-5-10(6-4-9)17-7-1-2-11(17)8-15-16-12(14)18/h1-8H,(H3,14,16,18) |
| InChIK | UUTGOIICJDIYNI-UHFFFAOYSA-N |
| TotalMolweight | 323.217 |
| Molweight | 323.217 |
| MonoisotopicMass | 321.988777 |
| CLogP | 2.4961 |
| CLogS | -6.069 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 218.3 |
| Relative PSA | 0.33491 |
| PolarSurfaceArea | 87.43 |
| Druglikeness | 1.9722 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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