1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
Formula:C13H11N3OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea |
| MolecularFormula | C13H11N3OCl2S |
| Smiles | S=C(NCc1ccco1)N/N=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C13H11Cl2N3OS/c14-11-4-3-9(6-12(11)15)7-17-18-13(20)16-8-10-2-1-5-19-10/h1-7H,8H2,(H2,16,18,20) |
| InChIK | HTTZZKNSERQUOF-UHFFFAOYSA-N |
| TotalMolweight | 328.222 |
| Molweight | 328.222 |
| MonoisotopicMass | 326.999986 |
| CLogP | 3.7023 |
| CLogS | -5.291 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 247.7 |
| Relative PSA | 0.309 |
| PolarSurfaceArea | 81.65 |
| Druglikeness | 2.6454 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| StereoCon |
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