Chemical : (2E)-2-(1,1-Diethoxypropan-2-ylidene)hydrazine-1-carbothioamide
Casrn : 5774-27-6 |
MolName : (2E)-2-(1,1-Diethoxypropan-2-ylidene)hydrazine-1-carbothioamide |
MolecularFormula : C8H17N3O2S |
Smiles : CCOC(/C(/C)=N/NC(N)=S)OCC |
InChI : InChI=1S/C8H17N3O2S/c1-4-12-7(13-5-2)6(3)10-11-8(9)14/h7H,4-5H2,1-3H3,(H3,9,11,14) |
InChIK : DSLNLFNHXKPNBN-UHFFFAOYSA-N |
CanonicalSyTyLFy : cdb5b7ac98c9f66 |
TotalMolweight : 219.308 |
Molweight : 219.308 |
MonoisotopicMass : 219.104147 |
CLogP : 0.3517 |
CLogS : -2.027 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 185.96 |
Relative PSA : 0.46376 |
PolarSurfaceArea : 100.96 |
Druglikeness : -10.401 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : thio-amide/urea |
Shape Index : 0.64286 |
Molecula Flexibility : 0.4736 |
Molecular Complexity : 0.50742 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |