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 |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |