N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]morpholine-4-carbothioamide
Formula:C13H15N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]morpholine-4-carbothioamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]morpholine-4-carbothioamide |
| MolecularFormula | C13H15N3O3S |
| Smiles | S=C(N/N=C\c(cc1)cc2c1OCO2)N1CCOCC1 |
| InChI | InChI=1S/C13H15N3O3S/c20-13(16-3-5-17-6-4-16)15-14-8-10-1-2-11-12(7-10)19-9-18-11/h1-2,7-8H,3-6,9H2,(H,15,20) |
| InChIK | HJBVYIGNZUTUKP-UHFFFAOYSA-N |
| TotalMolweight | 293.346 |
| Molweight | 293.346 |
| MonoisotopicMass | 293.083412 |
| CLogP | 2.2304 |
| CLogS | -3.23 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 224.29 |
| Relative PSA | 0.37683 |
| PolarSurfaceArea | 87.41 |
| Druglikeness | 3.0077 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon |
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