1-[(Z)-(3-chlorophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
Formula:C13H16N3OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-chlorophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea |
| MolecularFormula | C13H16N3OClS |
| Smiles | S=C(NC[C@H]1OCCC1)N/N=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C13H16ClN3OS/c14-11-4-1-3-10(7-11)8-16-17-13(19)15-9-12-5-2-6-18-12/h1,3-4,7-8,12H,2,5-6,9H2,(H2,15,17,19)/t12-/m0/s1 |
| InChIK | AQPYLUDRRDFGQL-LBPRGKRZSA-N |
| TotalMolweight | 297.809 |
| Molweight | 297.809 |
| MonoisotopicMass | 297.070259 |
| CLogP | 2.7893 |
| CLogS | -4.235 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 233.11 |
| Relative PSA | 0.31071 |
| PolarSurfaceArea | 77.74 |
| Druglikeness | 1.4133 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| StereoCon | this enantiomer |
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1 - 1-[(Z)-(3-chlorophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea | 2 - 1-[(Z)-(3-chlorophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
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