Chemical : (2E)-2-[(3,4-Diethoxyphenyl)methylidene]hydrazine-1-carbothioamide
Casrn : 5423-19-8 |
MolName : (2E)-2-[(3,4-Diethoxyphenyl)methylidene]hydrazine-1-carbothioamide |
MolecularFormula : C12H17N3O2S |
Smiles : CCOc(ccc(/C=N/NC(N)=S)c1)c1OCC |
InChI : InChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18) |
InChIK : OUXQTWIJHVCNKL-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb98b04f7a1f2397 |
TotalMolweight : 267.352 |
Molweight : 267.352 |
MonoisotopicMass : 267.104147 |
CLogP : 2.2046 |
CLogS : -3.534 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 222.75 |
Relative PSA : 0.38716 |
PolarSurfaceArea : 100.96 |
Druglikeness : 0.57434 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde; thi |
Shape Index : 0.66667 |
Molecula Flexibility : 0.30632 |
Molecular Complexity : 0.66071 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
2 Click to Load Molecule - (2E)-2-[(3,4-Diethoxyphenyl)methylidene]hydrazine-1-carbothioamide
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