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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:50:04 UTC

Update Date

2021-09-26 23:17:43 UTC

HMDB ID

HMDB0259881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea

Description

N'-[2,6-bis(propan-2-yl)phenyl]-N-{4-[(4-nitrophenyl)sulfanyl]phenyl}carbamimidic acid belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on N'-[2,6-bis(propan-2-yl)phenyl]-N-{4-[(4-nitrophenyl)sulfanyl]phenyl}carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2,6-bis(1-methylethyl)phenyl]-n'-[4-[(4-nitrophenyl)thio]phenyl]urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea 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


  Mrv1652309122100502D          

 32 34  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -3.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END

HMDB0259881
     RDKit          3D
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.6554   -1.6247   -3.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -1.4085   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.6619   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.6415   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.0779   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.6558   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    0.8244   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    0.2711    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4652    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.3049    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.8832    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.4592   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.0006    0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.2695    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.8850    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.8469    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.2370    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -0.9283    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.3929    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.8173    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    1.4854    2.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    0.9827    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    1.7179   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    1.3200   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    0.1769   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -0.2143   -1.8031 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9727   -1.2370   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.5698   -2.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0684   -0.5699    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -0.1670    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    1.5031    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.9695    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.6675   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.0568   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -2.3455   -4.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -2.3741   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.8189   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.1154   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.4065   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.1966   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    1.0907   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.3979    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.9578    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.3119    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    1.3757    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    0.7445    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -0.7690    3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.1661    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -1.6124    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -1.9845    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8456    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.8738    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -0.9775    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6252   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    1.9258   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -1.4639    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.7585    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.4775    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    1.5497    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 12  4  1  0
 32 17  1  0
 30 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  CHG  2  26   1  28  -1
M  END


  Mrv1652309122100502D          

 32 34  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -3.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END
> <DATABASE_ID>
HMDB0259881

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NC1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29)

> <INCHI_KEY>
XFFITGBWVLQNCD-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O3S

> <MOLECULAR_WEIGHT>
449.57

> <EXACT_MASS>
449.177312915

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.87613563394766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,6-bis(propan-2-yl)phenyl]-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.737407115333333

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.28812087308365

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.525749968014031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9504253419001354

> <JCHEM_POLAR_SURFACE_AREA>
84.27

> <JCHEM_REFRACTIVITY>
133.43900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-diisopropylphenyl)-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259881
     RDKit          3D
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.6554   -1.6247   -3.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -1.4085   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.6619   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.6415   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.0779   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.6558   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    0.8244   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    0.2711    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4652    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.3049    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.8832    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.4592   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.0006    0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.2695    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.8850    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.8469    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.2370    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -0.9283    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.3929    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.8173    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    1.4854    2.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    0.9827    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    1.7179   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    1.3200   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    0.1769   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -0.2143   -1.8031 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9727   -1.2370   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.5698   -2.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0684   -0.5699    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -0.1670    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    1.5031    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.9695    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.6675   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.0568   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -2.3455   -4.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -2.3741   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.8189   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.1154   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.4065   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.1966   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    1.0907   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.3979    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.9578    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.3119    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    1.3757    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    0.7445    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -0.7690    3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.1661    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -1.6124    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -1.9845    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8456    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.8738    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -0.9775    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6252   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    1.9258   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -1.4639    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.7585    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.4775    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    1.5497    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 12  4  1  0
 32 17  1  0
 30 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  CHG  2  26   1  28  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.043  -6.293   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      12.003  -0.770   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0259881
HETATM    1  C1  UNL     1      -3.655  -1.625  -3.869  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.997  -1.409  -2.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.708  -0.662  -2.825  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.925  -0.641  -1.670  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.052  -0.078  -2.223  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.955   0.656  -1.478  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.701   0.824  -0.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.581   0.271   0.465  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.337   0.465   1.914  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.441   1.305   2.508  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.367  -0.883   2.588  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.705  -0.459  -0.335  1.00  0.00           C  
HETATM   13  N1  UNL     1      -2.571  -1.001   0.307  1.00  0.00           N  
HETATM   14  C13 UNL     1      -1.336  -0.269   0.486  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.317   0.885   0.037  1.00  0.00           O  
HETATM   16  N2  UNL     1      -0.251  -0.847   1.124  1.00  0.00           N  
HETATM   17  C14 UNL     1       0.997  -0.237   1.352  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.926  -0.928   2.159  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.163  -0.393   2.412  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.540   0.817   1.899  1.00  0.00           C  
HETATM   21  S1  UNL     1       5.136   1.485   2.241  1.00  0.00           S  
HETATM   22  C18 UNL     1       6.363   0.983   1.042  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.608   1.718  -0.100  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.558   1.320  -1.021  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.306   0.177  -0.847  1.00  0.00           C  
HETATM   26  N3  UNL     1       9.275  -0.214  -1.803  1.00  0.00           N1+
HETATM   27  O2  UNL     1       9.973  -1.237  -1.690  1.00  0.00           O  
HETATM   28  O3  UNL     1       9.458   0.570  -2.911  1.00  0.00           O1-
HETATM   29  C22 UNL     1       8.068  -0.570   0.298  1.00  0.00           C  
HETATM   30  C23 UNL     1       7.118  -0.167   1.214  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.653   1.503   1.115  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.411   0.969   0.858  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.643  -0.668  -4.396  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.649  -2.057  -3.794  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.007  -2.346  -4.439  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.712  -2.374  -2.049  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.399  -0.819  -3.886  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.904  -1.115  -2.216  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.775   0.407  -2.618  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.259  -0.197  -3.259  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.836   1.091  -1.933  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.400   1.398   0.488  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.345   0.958   2.004  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.489   2.312   2.064  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.248   1.376   3.619  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.391   0.744   2.417  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.872  -0.769   3.562  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.310  -1.166   2.812  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.879  -1.612   1.931  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.657  -1.984   0.661  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.380  -1.846   1.470  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.661  -1.874   2.573  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.838  -0.978   3.045  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.015   2.625  -0.239  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.722   1.926  -1.910  1.00  0.00           H  
HETATM   56  H24 UNL     1       8.660  -1.464   0.425  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.936  -0.759   2.111  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.913   2.477   0.682  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.757   1.550   0.232  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5   12
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   12   12
CONECT    9   10   11   43
CONECT   10   44   45   46
CONECT   11   47   48   49
CONECT   12   13
CONECT   13   14   50
CONECT   14   15   15   16
CONECT   16   17   51
CONECT   17   18   18   32
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   21   31
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   29
CONECT   26   27   27   28
CONECT   29   30   30   56
CONECT   30   57
CONECT   31   32   32   58
CONECT   32   59
END

HMDB0259881
     RDKit          3D
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.6554   -1.6247   -3.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -1.4085   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.6619   -2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.6415   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.0779   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.6558   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    0.8244   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    0.2711    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4652    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.3049    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.8832    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.4592   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.0006    0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.2695    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    0.8850    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.8469    1.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.2370    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -0.9283    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.3929    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.8173    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    1.4854    2.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    0.9827    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    1.7179   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    1.3200   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    0.1769   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -0.2143   -1.8031 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9727   -1.2370   -1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.5698   -2.9110 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.0684   -0.5699    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -0.1670    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    1.5031    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.9695    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.6675   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.0568   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -2.3455   -4.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -2.3741   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.8189   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.1154   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.4065   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -0.1966   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    1.0907   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    1.3979    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.9578    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    2.3119    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    1.3757    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    0.7445    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -0.7690    3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -1.1661    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -1.6124    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -1.9845    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8456    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.8738    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -0.9775    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6252   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    1.9258   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -1.4639    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -0.7585    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    2.4775    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    1.5497    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 12  4  1  0
 32 17  1  0
 30 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
M  CHG  2  26   1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-[2,6-bis(propan-2-yl)phenyl]-N-{4-[(4-nitrophenyl)sulfanyl]phenyl}carbamimidate	Generator
N'-[2,6-bis(propan-2-yl)phenyl]-N-{4-[(4-nitrophenyl)sulphanyl]phenyl}carbamimidate	Generator
N'-[2,6-bis(propan-2-yl)phenyl]-N-{4-[(4-nitrophenyl)sulphanyl]phenyl}carbamimidic acid	Generator

Chemical Formula

C₂₅H₂₇N₃O₃S

Average Molecular Weight

449.57

Monoisotopic Molecular Weight

449.177312915

IUPAC Name

3-[2,6-bis(propan-2-yl)phenyl]-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea

Traditional Name

3-(2,6-diisopropylphenyl)-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}urea

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NC1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1

InChI Identifier

InChI=1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29)

InChI Key

XFFITGBWVLQNCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
N-phenylurea
Cumene
Nitrobenzene
Phenylpropane
Thiophenol ether
Nitroaromatic compound
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Urea
Sulfenyl compound
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	6.29	ALOGPS
logP	7.74	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.44 m³·mol⁻¹	ChemAxon
Polarizability	47.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	210.875	32859911
AllCCS	[M+H-H2O]+	208.686	32859911
AllCCS	[M+Na]+	213.457	32859911
AllCCS	[M+NH4]+	212.884	32859911
AllCCS	[M-H]-	195.915	32859911
AllCCS	[M+Na-2H]-	195.505	32859911
AllCCS	[M+HCOO]-	195.219	32859911
DeepCCS	[M+H]+	210.854	30932474
DeepCCS	[M-H]-	208.458	30932474
DeepCCS	[M-2H]-	241.343	30932474
DeepCCS	[M+Na]+	216.767	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NC1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1	4395.3	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NC1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1	3469.1	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NC1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1	3964.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	3919.7	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	3244.2	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	4760.7	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	3782.5	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	3288.4	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C	4710.8	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C)[Si](C)(C)C	3716.5	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C)[Si](C)(C)C	3182.2	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C)[Si](C)(C)C	4314.1	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	4139.9	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	3436.8	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)NC1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	4729.5	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	4042.6	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	3454.2	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,1TBDMS,isomer #2	CC(C)C1=CC=CC(C(C)C)=C1NC(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C	4704.6	Standard polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.8	Semi standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.5	Standard non polar	33892256
N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1N(C(=O)N(C1=CC=C(SC2=CC=C([N+](=O)[O-])C=C2)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4364.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9t-0690500000-e48bfdcf7152d931dab5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

8109055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea (HMDB0259881)

MOL for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

3D MOL for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

3D SDF for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

3D-SDF for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

PDB for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

3D PDB for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

SMILES for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

INCHI for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

Structure for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

3D Structure for HMDB0259881 (N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra