N-[(Z)-(4-bromophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C17H15N4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is not a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C17H15N4BrS |
| Smiles | Brc1ccc(/C=N\Nc2ncnc3c2c(CCCC2)c2s3)cc1 |
| InChI | InChI=1S/C17H15BrN4S/c18-12-7-5-11(6-8-12)9-21-22-16-15-13-3-1-2-4-14(13)23-17(15)20-10-19-16/h5-10H,1-4H2,(H,19,20,22) |
| InChIK | GQXCMDHJAJBGPP-UHFFFAOYSA-N |
| TotalMolweight | 387.304 |
| Molweight | 387.304 |
| MonoisotopicMass | 386.020077 |
| CLogP | 6.6287 |
| CLogS | -6.672 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 257.47 |
| Relative PSA | 0.25351 |
| PolarSurfaceArea | 78.41 |
| Druglikeness | -3.1312 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(Z)-(4-bromophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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