[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
Formula:C12H15N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea |
| MolecularFormula | C12H15N5O2S |
| Smiles | NC(N/N=C\c(cc(cc1)[N+]([O-])=O)c1N1CCCC1)=S |
| InChI | InChI=1S/C12H15N5O2S/c13-12(20)15-14-8-9-7-10(17(18)19)3-4-11(9)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H3,13,15,20) |
| InChIK | CVNGADVURLUDMA-UHFFFAOYSA-N |
| TotalMolweight | 293.35 |
| Molweight | 293.35 |
| MonoisotopicMass | 293.094645 |
| CLogP | 1.1014 |
| CLogS | -4.08 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 226.22 |
| Relative PSA | 0.44298 |
| PolarSurfaceArea | 131.56 |
| Druglikeness | -1.0628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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