Chemical : (1Z)-{[(2E)-2-Amino-2-(benzylimino)ethyl]disulfanyl}-N'-benzylethanimidamide--hydrogen chloride (1/1)
Casrn : 19412-62-5 |
MolName : (1Z)-{[(2E)-2-Amino-2-(benzylimino)ethyl]disulfanyl}-N'-benzylethanimidamide--hydrogen chloride (1/1) |
MolecularFormula : HCl.C18H22N4S2 |
Smiles : N/C(/CSSC/C(/N)=N/Cc1ccccc1)=N/Cc1ccccc1.Cl |
InChI : InChI=1S/C18H22N4S2.ClH/c19-17(21-11-15-7-3-1-4-8-15)13-23-24-14-18(20)22-12-16-9-5-2-6-10-16;/h1-10H,11-14H2,(H2,19,21)(H2,20,22);1H |
InChIK : IOQMHRWPUPKEKR-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb4d0a73d4754e33 |
TotalMolweight : 394.994 |
Molweight : 358.533 |
MonoisotopicMass : 358.128586 |
CLogP : 2.1296 |
CLogS : -4.148 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 286.02 |
Relative PSA : 0.30956 |
PolarSurfaceArea : 127.36 |
Druglikeness : 0.085472 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.62809 |
Molecular Complexity : 0.54695 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
2 Click to Load Molecule - (1Z)-{[(2E)-2-Amino-2-(benzylimino)ethyl]disulfanyl}-N'-benzylethanimidamide--hydrogen chloride (1/1)
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