3-methyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]butanamide
Formula:C18H19N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-methyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]butanamide is a drug-like molecule.
| MolName | 3-methyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]butanamide |
| MolecularFormula | C18H19N5OS |
| Smiles | CC(C)CC(NC(Nc1cc2nn(-c3ccccc3)nc2cc1)=S)=O |
| InChI | InChI=1S/C18H19N5OS/c1-12(2)10-17(24)20-18(25)19-13-8-9-15-16(11-13)22-23(21-15)14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H2,19,20,24,25) |
| InChIK | OCPQIBNMVONQEM-UHFFFAOYSA-N |
| TotalMolweight | 353.449 |
| Molweight | 353.449 |
| MonoisotopicMass | 353.13103 |
| CLogP | 3.3491 |
| CLogS | -4.124 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 278.5 |
| Relative PSA | 0.33311 |
| PolarSurfaceArea | 103.93 |
| Druglikeness | 3.728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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