Chemical : (Hydroxymethyl)thiourea
Casrn : 1000-83-5 |
MolName : (Hydroxymethyl)thiourea |
MolecularFormula : C2H6N2OS |
Smiles : N=C(NCO)S |
InChI : InChI=1S/C2H6N2OS/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) |
InChIK : CALBDOUFMLLGQH-UHFFFAOYSA-N |
CanonicalSyTyLFy : f92326f61b6ad628 |
TotalMolweight : 106.149 |
Molweight : 106.149 |
MonoisotopicMass : 106.020083 |
CLogP : -0.8511 |
CLogS : -1.043 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 81.24 |
Relative PSA : 0.77265 |
PolarSurfaceArea : 94.91 |
Druglikeness : -2.264 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : formaldehyde aduct |
Shape Index : 0.83333 |
Molecula Flexibility : 0.64243 |
Molecular Complexity : 0.80472 |
Fragments : 1 |
Non HAtoms : 6 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Sp3Atoms : 3 |
BasicNitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |