[[2-(3-bromoanilino)-4-nitrobenzoyl]amino]thiourea
Formula:C14H12N5O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[[2-(3-bromoanilino)-4-nitrobenzoyl]amino]thiourea is a drug-like molecule.
| MolName | [[2-(3-bromoanilino)-4-nitrobenzoyl]amino]thiourea |
| MolecularFormula | C14H12N5O3BrS |
| Smiles | NC(NNC(c(ccc([N+]([O-])=O)c1)c1Nc1cccc(Br)c1)=O)=S |
| InChI | InChI=1S/C14H12BrN5O3S/c15-8-2-1-3-9(6-8)17-12-7-10(20(22)23)4-5-11(12)13(21)18-19-14(16)24/h1-7,17H,(H,18,21)(H3,16,19,24) |
| InChIK | HTLNYQLRYTYDDJ-UHFFFAOYSA-N |
| TotalMolweight | 410.251 |
| Molweight | 410.251 |
| MonoisotopicMass | 408.984421 |
| CLogP | 1.282 |
| CLogS | -5.359 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 268.68 |
| Relative PSA | 0.45076 |
| PolarSurfaceArea | 157.09 |
| Druglikeness | -4.8504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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