Chemical : (2-benzylsulfanylethylideneamino)urea
Casrn : 6304-91-2 |
MolName : (2-benzylsulfanylethylideneamino)urea |
MolecularFormula : C10H13N3OS |
Smiles : NC(NN=CCSCc1ccccc1)=O |
InChI : InChI=1S/C10H13N3OS/c11-10(14)13-12-6-7-15-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H3,11,13,14) |
InChIK : YUGJTRXFJHXFFM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3c2ac9a6d0b1f59 |
TotalMolweight : 223.299 |
Molweight : 223.299 |
MonoisotopicMass : 223.077932 |
CLogP : 1.014 |
CLogS : -3.522 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 180.76 |
Relative PSA : 0.38045 |
PolarSurfaceArea : 92.78 |
Druglikeness : 4.4491 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.8 |
Molecula Flexibility : 0.65031 |
Molecular Complexity : 0.39608 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |