(9H-pyrido[3,4-b]indol-3-ylmethylideneamino)thiourea
Formula:C13H11N5S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:low
(9H-pyrido[3,4-b]indol-3-ylmethylideneamino)thiourea is a drug-like molecule.
| MolName | (9H-pyrido[3,4-b]indol-3-ylmethylideneamino)thiourea |
| MolecularFormula | C13H11N5S |
| Smiles | NC(NN=Cc1ncc2[nH]c(cccc3)c3c2c1)=S |
| InChI | InChI=1S/C13H11N5S/c14-13(19)18-16-6-8-5-10-9-3-1-2-4-11(9)17-12(10)7-15-8/h1-7,17H,(H3,14,18,19) |
| InChIK | GLNAHPFAFSQGKU-UHFFFAOYSA-N |
| TotalMolweight | 269.331 |
| Molweight | 269.331 |
| MonoisotopicMass | 269.073515 |
| CLogP | 1.9414 |
| CLogS | -4.153 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 208.24 |
| Relative PSA | 0.43796 |
| PolarSurfaceArea | 111.18 |
| Druglikeness | 2.445 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (9H-pyrido[3,4-b]indol-3-ylmethylideneamino)thiourea | 2 - (9H-pyrido[3,4-b]indol-3-ylmethylideneamino)thiourea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off