General Information of the Compound
| Compound ID |
CP0041478
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| Compound Name |
3-isothiocyanatoprop-1-ene
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| Synonyms |
1-Propene, 3-isothiocyanato-
2-Propenyl isothiocyanate
3-Isothiocyanato-1-propene
3-isothiocyanatoprop-1-ene
57-06-7
AITC
ALLYL ISOTHIOCYANATE
ALLYLISOTHIOCYANATE
Allyl isosulfocyanate
Allyl isothiocyanate
Allyl mustard oil
Allyl sevenolum
Allylsenevol
Allylsenfoel
Allylsevenolum
Allyspol
Carbospol
Isothiocyanate d'allyle
Isothiocyanic acid all
MUSTARD OIL
Mustard seed oil
Oil Of mustard
Oils, mustard
Oleum sinapis
Oleum sinapis volatile
Redskin
Senf oel
Senfoel
Synthetic mustard oil
Volatile mustard oil
Volatile oil of mustard
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| Structure |
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| Formula |
C4H5NS
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| Molecular Weight |
99.158
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| Canonical SMILES |
C=CCN=C=S
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| InChI |
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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| InChIKey |
ZOJBYZNEUISWFT-UHFFFAOYSA-N
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| CAS |
58391-87-0
50978-48-8
57-06-7
50888-64-7
107231-30-1
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Protein ID: PT02149, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Protein ID: PT02148, Transient receptor potential cation channel subfamily A member 1
Protein ID: PT04242, Transient receptor potential cation channel subfamily A member 1
Clinical Information about the Compound