4-(chloromethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine
Formula:C9H8N3ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-(chloromethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine is a drug-like molecule.
| MolName | 4-(chloromethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C9H8N3ClS2 |
| Smiles | ClCc1csc(N/N=C\c2cccs2)n1 |
| InChI | InChI=1S/C9H8ClN3S2/c10-4-7-6-15-9(12-7)13-11-5-8-2-1-3-14-8/h1-3,5-6H,4H2,(H,12,13) |
| InChIK | XTLRDYSHESABLK-UHFFFAOYSA-N |
| TotalMolweight | 257.769 |
| Molweight | 257.769 |
| MonoisotopicMass | 256.984814 |
| CLogP | 4.9209 |
| CLogS | -4.034 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 189.06 |
| Relative PSA | 0.3949 |
| PolarSurfaceArea | 93.76 |
| Druglikeness | 5.0876 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; imine/hydrazone of aldehyde |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(chloromethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine | 2 - 4-(chloromethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine
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