N-[1-(2-methylphenyl)benzimidazol-5-yl]benzenecarbothioamide
Formula:C21H17N3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[1-(2-methylphenyl)benzimidazol-5-yl]benzenecarbothioamide is a drug-like molecule.
| MolName | N-[1-(2-methylphenyl)benzimidazol-5-yl]benzenecarbothioamide |
| MolecularFormula | C21H17N3S |
| Smiles | Cc(cccc1)c1-n1c(ccc(NC(c2ccccc2)=S)c2)c2nc1 |
| InChI | InChI=1S/C21H17N3S/c1-15-7-5-6-10-19(15)24-14-22-18-13-17(11-12-20(18)24)23-21(25)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,25) |
| InChIK | WWEDEUMAATYQDH-UHFFFAOYSA-N |
| TotalMolweight | 343.453 |
| Molweight | 343.453 |
| MonoisotopicMass | 343.114317 |
| CLogP | 4.9109 |
| CLogS | -6.902 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 271.77 |
| Relative PSA | 0.21084 |
| PolarSurfaceArea | 61.94 |
| Druglikeness | 0.93623 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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