1-(2-phenylethyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
Formula:C14H15N3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-(2-phenylethyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea is a drug-like molecule.
| MolName | 1-(2-phenylethyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea |
| MolecularFormula | C14H15N3S2 |
| Smiles | S=C(NCCc1ccccc1)N/N=C\c1cscc1 |
| InChI | InChI=1S/C14H15N3S2/c18-14(17-16-10-13-7-9-19-11-13)15-8-6-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2,(H2,15,17,18) |
| InChIK | XWCMOAKRURVVMT-UHFFFAOYSA-N |
| TotalMolweight | 289.426 |
| Molweight | 289.426 |
| MonoisotopicMass | 289.070737 |
| CLogP | 3.5161 |
| CLogS | -4.149 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 236.87 |
| Relative PSA | 0.34952 |
| PolarSurfaceArea | 96.75 |
| Druglikeness | 3.5023 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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