1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
Formula:C14H16N4O5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea |
| MolecularFormula | C14H16N4O5S |
| Smiles | [O-][N+](c1c(/C=N\NC(NC[C@@H]2OCCC2)=S)cc2OCOc2c1)=O |
| InChI | InChI=1S/C14H16N4O5S/c19-18(20)11-5-13-12(22-8-23-13)4-9(11)6-16-17-14(24)15-7-10-2-1-3-21-10/h4-6,10H,1-3,7-8H2,(H2,15,17,24)/t10-/m1/s1 |
| InChIK | ASCLVPSFADDECV-SNVBAGLBSA-N |
| TotalMolweight | 352.37 |
| Molweight | 352.37 |
| MonoisotopicMass | 352.084141 |
| CLogP | 1.3731 |
| CLogS | -4.67 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 261.62 |
| Relative PSA | 0.46957 |
| PolarSurfaceArea | 142.02 |
| Druglikeness | -3.6756 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea | 2 - 1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off