Chemical : (2E)-2-[(Phenanthridin-6-yl)methylidene]-N-phenylhydrazine-1-carbothioamide
Casrn : 92460-80-5 |
MolName : (2E)-2-[(Phenanthridin-6-yl)methylidene]-N-phenylhydrazine-1-carbothioamide |
MolecularFormula : C21H16N4S |
Smiles : S=C(Nc1ccccc1)N/N=C/c1nc2ccccc2c2ccccc12 |
InChI : InChI=1S/C21H16N4S/c26-21(23-15-8-2-1-3-9-15)25-22-14-20-18-12-5-4-10-16(18)17-11-6-7-13-19(17)24-20/h1-14H,(H2,23,25,26) |
InChIK : GATWBQNLURTSCS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1267daf0b38cc889 |
TotalMolweight : 356.452 |
Molweight : 356.452 |
MonoisotopicMass : 356.109566 |
CLogP : 5.1566 |
CLogS : -6.657 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 281.37 |
Relative PSA : 0.26087 |
PolarSurfaceArea : 81.4 |
Druglikeness : 2.2325 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde; thi |
Shape Index : 0.57692 |
Molecula Flexibility : 0.31644 |
Molecular Complexity : 0.80083 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
2 Click to Load Molecule - (2E)-2-[(Phenanthridin-6-yl)methylidene]-N-phenylhydrazine-1-carbothioamide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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