1-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
Formula:C17H18N6O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is a drug-like molecule.
| MolName | 1-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea |
| MolecularFormula | C17H18N6O3S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(NC[C@@H]1OCCC1)=S)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C17H18N6O3S2/c24-23(25)14-9-12(4-5-15(14)28-17-18-6-2-7-19-17)10-21-22-16(27)20-11-13-3-1-8-26-13/h2,4-7,9-10,13H,1,3,8,11H2,(H2,20,22,27)/t13-/m1/s1 |
| InChIK | NVJLVEBXMSVACY-CYBMUJFWSA-N |
| TotalMolweight | 418.501 |
| Molweight | 418.501 |
| MonoisotopicMass | 418.088179 |
| CLogP | 1.7617 |
| CLogS | -4.51 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 316.13 |
| Relative PSA | 0.45007 |
| PolarSurfaceArea | 174.64 |
| Druglikeness | -3.3483 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 1-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea | 2 - 1-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off