(4-nitrophenyl)methyl N'-[(Z)-benzylideneamino]carbamimidothioate
Formula:C15H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-nitrophenyl)methyl N'-[(Z)-benzylideneamino]carbamimidothioate is a drug-like molecule.
| MolName | (4-nitrophenyl)methyl N'-[(Z)-benzylideneamino]carbamimidothioate |
| MolecularFormula | C15H14N4O2S |
| Smiles | N/C(/SCc(cc1)ccc1[N+]([O-])=O)=N/N=C\c1ccccc1 |
| InChI | InChI=1S/C15H14N4O2S/c16-15(18-17-10-12-4-2-1-3-5-12)22-11-13-6-8-14(9-7-13)19(20)21/h1-10H,11H2,(H2,16,18) |
| InChIK | GFQDMWBXDDDIEP-UHFFFAOYSA-N |
| TotalMolweight | 314.368 |
| Molweight | 314.368 |
| MonoisotopicMass | 314.083746 |
| CLogP | 3.6691 |
| CLogS | -5.576 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 244.19 |
| Relative PSA | 0.353 |
| PolarSurfaceArea | 121.86 |
| Druglikeness | -3.3786 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4-nitrophenyl)methyl N'-[(Z)-benzylideneamino]carbamimidothioate | 2 - (4-nitrophenyl)methyl N'-[(Z)-benzylideneamino]carbamimidothioate
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