N-[(E)-(2-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Formula:C17H15N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(2-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is a drug-like molecule.
| MolName | N-[(E)-(2-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine |
| MolecularFormula | C17H15N5O2S |
| Smiles | [O-][N+](c1c(/C=N/Nc2c(c(CCCC3)c3s3)c3ncn2)cccc1)=O |
| InChI | InChI=1S/C17H15N5O2S/c23-22(24)13-7-3-1-5-11(13)9-20-21-16-15-12-6-2-4-8-14(12)25-17(15)19-10-18-16/h1,3,5,7,9-10H,2,4,6,8H2,(H,18,19,21) |
| InChIK | BBMVALIQDHAFBY-UHFFFAOYSA-N |
| TotalMolweight | 353.405 |
| Molweight | 353.405 |
| MonoisotopicMass | 353.094645 |
| CLogP | 4.9819 |
| CLogS | -6.298 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.51 |
| Relative PSA | 0.36452 |
| PolarSurfaceArea | 124.23 |
| Druglikeness | -6.5934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-(2-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine | 2 - N-[(E)-(2-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
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