1-benzyl-3-[1-(3-nitrophenyl)ethenylamino]thiourea
Formula:C16H16N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
1-benzyl-3-[1-(3-nitrophenyl)ethenylamino]thiourea is a drug-like molecule.
| MolName | 1-benzyl-3-[1-(3-nitrophenyl)ethenylamino]thiourea |
| MolecularFormula | C16H16N4O2S |
| Smiles | C=C(c1cc([N+]([O-])=O)ccc1)NNC(NCc1ccccc1)=S |
| InChI | InChI=1S/C16H16N4O2S/c1-12(14-8-5-9-15(10-14)20(21)22)18-19-16(23)17-11-13-6-3-2-4-7-13/h2-10,18H,1,11H2,(H2,17,19,23) |
| InChIK | HWPMQHJOSJIDPR-UHFFFAOYSA-N |
| TotalMolweight | 328.395 |
| Molweight | 328.395 |
| MonoisotopicMass | 328.099396 |
| CLogP | 1.3087 |
| CLogS | -4.511 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 260.29 |
| Relative PSA | 0.35653 |
| PolarSurfaceArea | 114 |
| Druglikeness | -6.6065 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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