[(E)-[4-(azepan-1-yl)-3-nitrophenyl]methylideneamino]thiourea
Formula:C14H19N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[4-(azepan-1-yl)-3-nitrophenyl]methylideneamino]thiourea is a drug-like molecule.
| MolName | [(E)-[4-(azepan-1-yl)-3-nitrophenyl]methylideneamino]thiourea |
| MolecularFormula | C14H19N5O2S |
| Smiles | NC(N/N=C/c(cc1)cc([N+]([O-])=O)c1N1CCCCCC1)=S |
| InChI | InChI=1S/C14H19N5O2S/c15-14(22)17-16-10-11-5-6-12(13(9-11)19(20)21)18-7-3-1-2-4-8-18/h5-6,9-10H,1-4,7-8H2,(H3,15,17,22) |
| InChIK | NMZWXFUXLIVTKB-UHFFFAOYSA-N |
| TotalMolweight | 321.404 |
| Molweight | 321.404 |
| MonoisotopicMass | 321.125945 |
| CLogP | 1.7854 |
| CLogS | -4.62 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 253.74 |
| Relative PSA | 0.39493 |
| PolarSurfaceArea | 131.56 |
| Druglikeness | -5.0351 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[4-(azepan-1-yl)-3-nitrophenyl]methylideneamino]thiourea | 2 - [(E)-[4-(azepan-1-yl)-3-nitrophenyl]methylideneamino]thiourea
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