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1000 83 5 | Cheminformatics

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
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-41-4highhighhighC8H10106.167-2.68
1000284-35-4nonenonehighC16H24O4280.363-11.936
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-51-6highhighhighC7H8O108.14-2.2456
100017-22-9highhighhighC5H8O2100.117-8.1063
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-97-0highhighhighC6H12N4140.1891.5849
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-06-1nonenonenoneC9H10O2150.176-1.6836
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-76-5nonenonehighC7H13N111.1873.5517
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-39-0highhighnoneC7H7Br171.037-7.8241
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-81-2nonenonenoneC8H11N121.182-2.1005
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-10-7nonehighhighC9H11NO149.192-1.8715
100-65-2highnonenoneC6H7NO109.128-1.548
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-53-8nonehighhighC7H8S124.207-6.3177
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-73-2highnonenoneC6H8O2112.128-6.3422