Chemical : (1-ammoniopropan-2-yl)(propan-2-yl)ammoniumcarbothioate
Casrn : 101491-48-9 |
MolName : (1-ammoniopropan-2-yl)(propan-2-yl)ammoniumcarbothioate |
MolecularFormula : C7H16N2OS |
Smiles : CC(C)N(C(C)CN)C(O)=S |
InChI : InChI=1S/C7H16N2OS/c1-5(2)9(7(10)11)6(3)4-8/h5-6H,4,8H2,1-3H3,(H,10,11)/t6-/m0/s1 |
InChIK : PHDOQTWAQRIFTI-LURJTMIESA-N |
CanonicalSyTyLFy : b803d60d19c98667 |
TotalMolweight : 176.283 |
Molweight : 176.283 |
MonoisotopicMass : 176.098333 |
CLogP : 0.2998 |
CLogS : -1.285 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 146.92 |
Relative PSA : 0.40784 |
PolarSurfaceArea : 81.58 |
Druglikeness : -0.69893 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.76442 |
Molecular Complexity : 0.54161 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |