DICL_CP_0307093 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0307093

PubChem CID

5971

Molecular Formula

C₄H₅NS

Molecular Weight

99.158 g/mol

Synonyms/Alias

[ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; Redskin; ALLYLISOTHIOCYANATE; Allylsenevol; Allylsenfoel; Oleum sinapis; Allylsevenolum; Senfoel; Allyl isosulfocyanate; 1-Propene; 3-...[ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; Redskin; ALLYLISOTHIOCYANATE; Allylsenevol; Allylsenfoel; Oleum sinapis; Allylsevenolum; Senfoel; Allyl isosulfocyanate; 1-Propene; 3-isothiocyanato-; Allyspol; Carbospol; 3-Isothiocyanato-1-propene; 2-Propenyl isothiocyanate; Senf oel; Oleum sinapis volatile; Isothiocyanate dallyle; 8007-40-7; Allyl sevenolum; Isothiocyanic acid allyl ester; Allyspol 75EC; Allyl thioisocyanate; FEMA No. 2034; Allyl isosulphocyanate; Caswell No. 027; Isothiocyansaeureallylester; Allylisothiokyanat [Czech]; NCI-C50464; Allyl isothiocyanate (natural); Isothiocyanic acid; allyl ester; NSC 5572; Allyl isothiocyanate; non-perfume grade; Allyl isothiocyanate; stabilized; NSC-5572; Propene; 3-isothiocyanato-; Allyl isothiocyanate (USP); 3-iso-Thiocyanatoprop-1-ene; BN34FX42G3; CHEMBL233248; DTXSID3020047; CHEBI:73224; Fats and Glyceridicoils; mustard; NCGC00091743-01; DTXCID8047; Senf oel [German]; Allylsenfoel [German]; FEMA Number 2034; Allylisothiokyanat; CAS-57-06-7; CCRIS 20; Allyl isothiocyanate [USAN]; HSDB 617; Isothiocyanate dallyle [French]; EINECS 200-309-2; UN1545; EPA Pesticide Chemical Code 004901; BRN 0773748; UNII-BN34FX42G3; AI3-15283; Allyl isothiocyanate [USAN:USP]; MFCD00004822; mustard seed oleoresin; 3-isothiocyanato-propene; Allyl isothiocyanate; 97%; WLN: SCN2U1; 3-isothiocyanato-prop-1-ene; Potassium allyl isothiocyanate; GTPL2420; ALLYL ISOTHIOCYANATE [MI]; NSC5572; ALLYL ISOTHIOCYANATE [FCC]; GLXC-20576; HMS3264D06; Pharmakon1600-01506103; ALLYL ISOTHIOCYANATE [FHFI]; ALLYL ISOTHIOCYANATE [HSDB]; ALLYL ISOTHIOCYANATE [IARC]; Tox21_111165; Tox21_202249; Tox21_302890; ALLYL ISOTHIOCYANATE [MART.]; Allyl isothiocyanate; >=95%; FCC; BDBM50203072; NSC760137; STL194262; ALLYL ISOTHIOCYANATE [WHO-DD]; Allyl isothiocyanate non-perfume grade; ISOTHIOCYANIC ACID;ALLYL ESTER; AKOS000119301; CCG-213613; NSC-760137; NCGC00091743-02; NCGC00256536-01; NCGC00259798-01; BP-12926; ALLYL ISOTHIOCYANATE [USP MONOGRAPH]; Allyl isothiocyanate; purum; >=98% (GC); DB-022435; Potassium; (1-isothiocyanato-2-propenyl)-; I0185; NS00007069; EN300-19008; C19317; D02818; AB01563144_01; Q419406; Allyl isothiocyanate 100 microg/mL in Acetonitrile; Allyl isothiocyanate; stabilized (0.1% tocopherols); J-512735; Allyl isothiocyanate; contains BHT as stabilizer; 95%; Allyl isothiocyanate; stabilized [UN1545] [Poison]; InChI=1/C4H5NS/c1-2-3-5-4-6/h2H;1;3H; F9995-1653; Z104472178; Allyl isothiocyanate; PESTANAL(R); analytical standard; stabilized]

InChI Key

ZOJBYZNEUISWFT-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

IUPAC Name

3-isothiocyanatoprop-1-ene

CAS Number

N/A (Not available)

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

11 10 0 0 0 0 0 0 0 0999 V2000
-1.5994 0.6218 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 0.2552 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1906 -0.940...

Download SDF File (977 bytes)

Experimental Data

Activity Data

Target Ion Channel

Transient receptor potential cation channel subfamily A member 1

Uniprot Accession Number

O75762

Function

Agonist

Species

Homo sapiens (Human)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 580 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

25 °C

Test Method

Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acs.jnatprod.5b00272

URL

N/A (Not available)

PMID

26263397

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.2752

Complexity

30.09

TPSA (Å²)

12.36

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties