1-[3-(Dimethylamino)propyl]-3,3-dimethyl-1,3-dihydro-2-benzothiophene-1-carboximidic acid--hydrogen chloride (1/1)
CAS Number: 26106-14-9
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CC1(C)SC(CCCN(C)C)(C(O)=N)c2c1cccc2.Cl
Molecule Information
Mutagenic: high Tumorigenic: low Irritant: none
Formula
HCl.C16H24N2OS
Molecular Weight
292.446
Drug-likeness
4.6266
CAS
26106-14-9
InChI key
USEUMOFEFZJRIT-PKLMIRHRSA-N
SMILES
CC1(C)SC(CCCN(C)C)(C(O)=N)c2c1cccc2.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
low
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 26106-14-9 |
| Molecule Name | 1-[3-(Dimethylamino)propyl]-3,3-dimethyl-1,3-dihydro-2-benzothiophene-1-carboximidic acid--hydrogen chloride (1/1) |
| Molecular Formula | HCl.C16H24N2OS |
| SMILES | CC1(C)SC(CCCN(C)C)(C(O)=N)c2c1cccc2.Cl |
| InChI | InChI=1S/C16H24N2OS.ClH/c1-15(2)12-8-5-6-9-13(12)16(20-15,14(17)19)10-7-11-18(3)4;/h5-6,8-9H,7,10-11H2,1-4H3,(H2,17,19);1H/t16-;/m1./s1 |
| InChI Key | USEUMOFEFZJRIT-PKLMIRHRSA-N |
| CanonicalSyTyLFy | 928edc73113898c9 |
| TotalMolweight | 328.907 |
| Molecular Weight | 292.446 |
| MonoisotopicMass | 292.160933 |
| CLogP | 2.3285 |
| CLogS | -2.919 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 225.35 |
| Relative PSA | 0.22072 |
| PolarSurfaceArea | 72.62 |
| Drug-likeness | 4.6266 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.5 |
| Molecula Flexibility | 0.4994 |
| Molecular Complexity | 0.83144 |
| Fragments | 2 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |