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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:12 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea

Description

1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea, also known as BM 20, belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups. Based on a literature review very few articles have been published on 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[4-(cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249298
     RDKit          3D
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2186    0.6301   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    0.4431   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    1.2144   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.8157    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.5078    0.7955 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.5813    0.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.1583    2.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1232    2.1727    3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0879    3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.4217    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4608    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -2.6905    3.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -2.9149    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.9135    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.6414    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.4428    0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4029    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.4698   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -1.1470   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2391   -2.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.0480   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.1462   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    1.0778   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.2338    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.2378   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    1.5902   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.7077   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.6433   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.7550   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    2.0628   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    2.4161    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.2507    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.8993    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -2.1301    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.3959    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.4613   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -1.1584   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.1368   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.6296   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -1.9914   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.7303   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.6311   -3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.7641   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    0.9807   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    0.5314   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -0.8658   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.7055   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    1.7483    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.7082    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.7773    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

  Mrv1652309112105482D          

 24 25  0  0  0  0            999 V2000
   -0.1568    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.1796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.0046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -3.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249298

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23)

> <INCHI_KEY>
HACAXCYSHKSNPR-UHFFFAOYSA-N

> <FORMULA>
C16H26N4O2S2

> <MOLECULAR_WEIGHT>
370.53

> <EXACT_MASS>
370.149718441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7439099364409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[4-(cyclooctylamino)pyridin-3-yl]sulfonyl}-3-ethylthiourea

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.6482065243333324

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.849789609041466

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.429842254801373

> <JCHEM_PKA_STRONGEST_BASIC>
5.01653134248998

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
102.3478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(cyclooctylamino)pyridin-3-ylsulfonyl]-3-ethylthiourea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249298
     RDKit          3D
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2186    0.6301   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    0.4431   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    1.2144   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.8157    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.5078    0.7955 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.5813    0.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.1583    2.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1232    2.1727    3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0879    3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.4217    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4608    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -2.6905    3.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -2.9149    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.9135    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.6414    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.4428    0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4029    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.4698   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -1.1470   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2391   -2.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.0480   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.1462   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    1.0778   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.2338    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.2378   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    1.5902   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.7077   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.6433   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.7550   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    2.0628   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    2.4161    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.2507    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.8993    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -2.1301    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.3959    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.4613   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -1.1584   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.1368   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.6296   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -1.9914   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.7303   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.6311   -3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.7641   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    0.9807   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    0.5314   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -0.8658   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.7055   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    1.7483    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.7082    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.7773    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
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  7 10  1  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.293   4.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.293   2.745   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.041   1.975   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.041   0.435   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.293  -0.335   0.000  0.00  0.00           S+0
HETATM    6  N   UNK     0       2.375  -0.335   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       2.375  -1.875   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       0.835  -1.875   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.915  -1.875   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.375  -3.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.708  -4.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.708  -5.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.375  -6.495   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.041  -5.725   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.041  -4.185   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.042  -3.415   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.376  -4.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.597  -3.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.124  -3.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.062  -4.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.861  -6.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.639  -7.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.112  -6.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.175  -5.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0249298
HETATM    1  C1  UNL     1       6.219   0.630  -1.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.882   0.443  -1.880  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.905   1.214  -1.159  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.543   0.816   0.152  1.00  0.00           C  
HETATM    5  S1  UNL     1       4.249  -0.508   0.795  1.00  0.00           S  
HETATM    6  N2  UNL     1       2.582   1.581   0.855  1.00  0.00           N  
HETATM    7  S2  UNL     1       2.078   1.158   2.465  1.00  0.00           S  
HETATM    8  O1  UNL     1       1.123   2.173   3.001  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.317   1.088   3.336  1.00  0.00           O  
HETATM   10  C4  UNL     1       1.351  -0.422   2.390  1.00  0.00           C  
HETATM   11  C5  UNL     1       1.892  -1.461   3.103  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.346  -2.691   3.048  1.00  0.00           N  
HETATM   13  C6  UNL     1       0.260  -2.915   2.290  1.00  0.00           C  
HETATM   14  C7  UNL     1      -0.349  -1.913   1.537  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.230  -0.641   1.604  1.00  0.00           C  
HETATM   16  N4  UNL     1      -0.302   0.443   0.907  1.00  0.00           N  
HETATM   17  C9  UNL     1      -1.430   0.403   0.009  1.00  0.00           C  
HETATM   18  C10 UNL     1      -1.216  -0.470  -1.189  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.452  -1.147  -1.702  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.258  -0.239  -2.613  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.637   0.048  -2.131  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.800   0.146  -0.652  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.791   1.078  -0.002  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.747   0.234   0.703  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.421  -0.238  -0.585  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.208   1.590  -0.660  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.975   0.708  -2.039  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.635  -0.643  -1.887  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.893   0.755  -2.946  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.478   2.063  -1.621  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.179   2.416   0.386  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.774  -1.251   3.710  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.207  -3.899   2.225  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.223  -2.130   0.941  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.144   1.396   1.037  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.497   1.461  -0.437  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.378  -1.158  -0.975  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.820   0.137  -2.070  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.075  -1.630  -0.944  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.091  -1.991  -2.367  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.692   0.730  -2.725  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.331  -0.631  -3.652  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.326  -0.764  -2.480  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.028   0.981  -2.605  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.845   0.531  -0.470  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.802  -0.866  -0.152  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.354   1.706  -0.789  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.341   1.748   0.708  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.616   0.708   1.723  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.081  -0.777   0.896  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30
CONECT    4    5    5    6
CONECT    6    7   31
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   15
CONECT   11   12   32
CONECT   12   13   13
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16
CONECT   16   17   35
CONECT   17   18   24   36
CONECT   18   19   37   38
CONECT   19   20   39   40
CONECT   20   21   41   42
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   24   47   48
CONECT   24   49   50
END

HMDB0249298
     RDKit          3D
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2186    0.6301   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    0.4431   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    1.2144   -1.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    0.8157    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.5078    0.7955 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.5813    0.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.1583    2.4648 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1232    2.1727    3.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0879    3.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.4217    2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4608    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -2.6905    3.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -2.9149    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.9135    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.6414    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.4428    0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4029    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.4698   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -1.1470   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2391   -2.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.0480   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    0.1462   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    1.0778   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.2338    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.2378   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    1.5902   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.7077   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.6433   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    0.7550   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    2.0628   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    2.4161    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737   -1.2507    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.8993    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -2.1301    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.3959    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.4613   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -1.1584   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    0.1368   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.6296   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -1.9914   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.7303   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.6311   -3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.7641   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    0.9807   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    0.5314   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -0.8658   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    1.7055   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    1.7483    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.7082    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.7773    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[4-(Cyclooctylamino)pyridin-3-yl]sulphonyl-3-ethylthiourea	Generator
N-{[4-(cyclooctylimino)-1,4-dihydropyridin-3-yl]sulfonyl}ethane-1-carbamimidothioate	HMDB
N-{[4-(cyclooctylimino)-1,4-dihydropyridin-3-yl]sulphonyl}ethane-1-carbamimidothioate	HMDB
N-{[4-(cyclooctylimino)-1,4-dihydropyridin-3-yl]sulphonyl}ethane-1-carbamimidothioic acid	HMDB
BM 20	HMDB
BM-20	HMDB

Chemical Formula

C₁₆H₂₆N₄O₂S₂

Average Molecular Weight

370.53

Monoisotopic Molecular Weight

370.149718441

IUPAC Name

1-{[4-(cyclooctylamino)pyridin-3-yl]sulfonyl}-3-ethylthiourea

Traditional Name

1-[4-(cyclooctylamino)pyridin-3-ylsulfonyl]-3-ethylthiourea

CAS Registry Number

Not Available

SMILES

CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1

InChI Identifier

InChI=1S/C16H26N4O2S2/c1-2-18-16(23)20-24(21,22)15-12-17-11-10-14(15)19-13-8-6-4-3-5-7-9-13/h10-13H,2-9H2,1H3,(H,17,19)(H2,18,20,23)

InChI Key

HACAXCYSHKSNPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinesulfonamides

Direct Parent

Pyridinesulfonamides

Alternative Parents

Substituents

Pyridine-3-sulfonamide
Aminopyridine
Secondary aliphatic/aromatic amine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Secondary amine
Azacycle
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.02	ALOGPS
logP	2.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.35 m³·mol⁻¹	ChemAxon
Polarizability	38.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.376	30932474
DeepCCS	[M-H]-	185.018	30932474
DeepCCS	[M-2H]-	218.218	30932474
DeepCCS	[M+Na]+	193.469	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea	CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1	5009.5	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea	CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1	2693.1	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea	CCNC(=S)NS(=O)(=O)C1=C(NC2CCCCCCC2)C=CN=C1	3382.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	3213.5	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	3234.0	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	4626.8	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #2	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	3188.4	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #2	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	3136.8	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #2	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	4588.6	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	3137.1	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	3193.8	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	4645.3	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	3137.5	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	3356.3	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C	4458.3	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	3070.9	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	3407.6	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	4449.0	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #3	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	3025.6	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #3	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	3311.9	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TMS,isomer #3	CCNC(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C	4479.0	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	3044.2	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	3529.4	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TMS,isomer #1	CCN(C(=S)N([Si](C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C)[Si](C)(C)C	4238.3	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	3416.8	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	3471.4	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #1	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	4718.8	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #2	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	3422.5	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #2	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	3375.8	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #2	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1	4716.4	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	3347.6	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	3448.5	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,1TBDMS,isomer #3	CCNC(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	4747.2	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	3587.6	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	3797.7	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)[Si](C)(C)C(C)(C)C	4576.9	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.2	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3841.7	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #2	CCN(C(=S)NS(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4527.8	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #3	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	3477.0	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #3	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	3778.1	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,2TBDMS,isomer #3	CCNC(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C	4583.1	Standard polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.2	Semi standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4173.2	Standard non polar	33892256
1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea,3TBDMS,isomer #1	CCN(C(=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CN=CC=C1N(C1CCCCCCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4344.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbc-5169000000-2c768f9a1b2483c9f6c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 10V, Positive-QTOF	splash10-00di-0039000000-fea895ce95561a37d0ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 20V, Positive-QTOF	splash10-02h9-0391000000-145f9db9d517d4c2cfcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 40V, Positive-QTOF	splash10-03di-0910000000-ea9b0149dc9170575798	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 10V, Negative-QTOF	splash10-014i-0019000000-fd40fe4f37fab1e1b072	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 20V, Negative-QTOF	splash10-0fb9-9381000000-b599b939c4e9eb63da3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea 40V, Negative-QTOF	splash10-0904-9832000000-9d159430a03229ce344b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2291422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025730

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea (HMDB0249298)

MOL for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

3D MOL for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

3D SDF for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

3D-SDF for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

PDB for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

3D PDB for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

SMILES for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

INCHI for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

Structure for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

3D Structure for HMDB0249298 (1-[4-(Cyclooctylamino)pyridin-3-yl]sulfonyl-3-ethylthiourea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra