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Phenyl Isothiocyanate

PubChem CID: 7673

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Compound Synonyms Isothiocyanatobenzene, PHENYL ISOTHIOCYANATE, 103-72-0, Phenylisothiocyanate, Thiocarbanil, Benzene, isothiocyanato-, PITC, Benzene-1-isothiocyanate, Phenylsenfoel, Isothiocyanic acid phenyl ester, Phenyl thioisocyanate, Isothiocyanato-benzene, Fenylisothiokyanat, Isothiocyanic acid, phenyl ester, USAF M-4, NSC 5583, CCRIS 3144, CHEBI:85103, EINECS 203-138-1, UNII-0D58F84LSU, BRN 0471392, 0D58F84LSU, DTXSID0021129, AI3-09310, NSC-5583, DTXCID501129, 4-12-00-00867 (Beilstein Handbook Reference), Phenylsenfoel [German], Fenylisothiokyanat [Czech], MFCD00004798, phenyisothiocyanate, phenylisothiocynate, Isothiocynatobenzene, phenyl isothiocynate, AKOS BBS-00004438, isothiocynato benzene, phenyl-isothiocyanate, phenyl isothio cyanate, phenyl isothio-cyanate, 1-Isothiocyanatobenzene, WLN: SCNR, Phenylisothiocyanate1533, Phenylisothiocyanate Phenolic, SCHEMBL20984, CHEMBL309036, NSC5583, PHENYL ISOTHIOCYANATE [MI], BCP22726, CS-B1640, Tox21_201128, BBL027476, BDBM50073665, STL281854, AKOS000119287, FP01158, FS-4271, NCGC00248931-01, NCGC00258680-01, CAS-103-72-0, Phenyl isothiocyanate, reagent grade, 98%, A5513, I0191, NS00020251, EN300-17278, D77304, A800790, Q422311, Phenyl isothiocyanate, 99%, for protein sequencing, Z56904678, F2121-0322, InChI=1/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5, Phenyl isothiocyanate, for protein sequence analysis, >=99.5% (GC), 203-138-1, Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 44.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles S=C=Ncccccc6
Heavy Atom Count 9.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 121.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07943, P14174, P07858, Q16236
Iupac Name isothiocyanatobenzene
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT1250
Xlogp 3.3
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C7H5NS
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -2.026
Rotatable Bond Count 1.0
Logd 2.59
Synonyms Benzene-1-isothiocyanate, Isothiocyanic acid phenyl ester, Phenyl mustard oil, Phenylsenfoel, PITC, Benzene-1-isothiocyanic acid, Isothiocyanate phenyl ester, Phenyl isothiocyanic acid, Phenylisothiocyanate, phenyl isothiocyanate
Esol Class Soluble
Functional Groups cN=C=S
Compound Name Phenyl Isothiocyanate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 135.014
Formal Charge 0.0
Monoisotopic Mass 135.014
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 135.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.171917533333333
Inchi InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
Smiles C1=CC=C(C=C1)N=C=S
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzene and substituted derivatives

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  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ceropegia Juncea (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Crotalaria Juncea (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Crotolaria Juncea (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ladeania Juncea (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Lespedeza Juncea (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11059098
  • 20. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Sinapis Juncea (Plant) Rel Props:Reference:
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