1-amino-3-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]thiourea
Formula:C8H8N5O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
1-amino-3-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]thiourea is a drug-like molecule.
| MolName | 1-amino-3-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]thiourea |
| MolecularFormula | C8H8N5O2ClS |
| Smiles | NNC(N/N=C\c(c([N+]([O-])=O)ccc1)c1Cl)=S |
| InChI | InChI=1S/C8H8ClN5O2S/c9-6-2-1-3-7(14(15)16)5(6)4-11-13-8(17)12-10/h1-4H,10H2,(H2,12,13,17) |
| InChIK | VZRQYJGTQFDQFM-UHFFFAOYSA-N |
| TotalMolweight | 273.704 |
| Molweight | 273.704 |
| MonoisotopicMass | 273.008722 |
| CLogP | 0.4523 |
| CLogS | -4.371 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 201.26 |
| Relative PSA | 0.53722 |
| PolarSurfaceArea | 140.35 |
| Druglikeness | -6.2962 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; hydrazine; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-amino-3-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]thiourea | 2 - 1-amino-3-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]thiourea
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