[(Z)-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]thiourea
Formula:C16H16N3OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(Z)-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]thiourea |
| MolecularFormula | C16H16N3OClS2 |
| Smiles | NC(N/N=C\c(cccc1)c1OCCSc(cc1)ccc1Cl)=S |
| InChI | InChI=1S/C16H16ClN3OS2/c17-13-5-7-14(8-6-13)23-10-9-21-15-4-2-1-3-12(15)11-19-20-16(18)22/h1-8,11H,9-10H2,(H3,18,20,22) |
| InChIK | XHKYETSPFSDHAH-UHFFFAOYSA-N |
| TotalMolweight | 365.908 |
| Molweight | 365.908 |
| MonoisotopicMass | 365.042329 |
| CLogP | 4.1309 |
| CLogS | -5.664 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 280.9 |
| Relative PSA | 0.33368 |
| PolarSurfaceArea | 117.03 |
| Druglikeness | 2.317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [(Z)-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]thiourea | 2 - [(Z)-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]methylideneamino]thiourea
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