[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]thiourea
Formula:C11H10N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | [(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]thiourea |
| MolecularFormula | C11H10N4O3S |
| Smiles | C#CCOc(cc1)c(/C=N\NC(N)=S)cc1[N+]([O-])=O |
| InChI | InChI=1S/C11H10N4O3S/c1-2-5-18-10-4-3-9(15(16)17)6-8(10)7-13-14-11(12)19/h1,3-4,6-7H,5H2,(H3,12,14,19) |
| InChIK | JTRSEGYVIISHFV-UHFFFAOYSA-N |
| TotalMolweight | 278.291 |
| Molweight | 278.291 |
| MonoisotopicMass | 278.047361 |
| CLogP | 0.5676 |
| CLogS | -4 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 221.95 |
| Relative PSA | 0.48056 |
| PolarSurfaceArea | 137.55 |
| Druglikeness | -3.2573 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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