allyl isothiocyanate

CHEBI:73224 ·resolve ·ANTIMICROBIAL_UNSPECIFIED ·EXACT SEEDED

An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

Label unavailable CHEBI:52221

Chemical structure

Computed structure properties
Molecular formula	C4H5NS
Charge	0
Average mass	99.158 Da
Monoisotopic mass	99.01427 Da
Source	ChEBI
InChIKey	ZOJBYZNEUISWFT-UHFFFAOYSA-N

SMILES

C=CCN=C=S

InChI

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

Also called

3-isothiocyanatoprop-1-ene (EXACT_SYNONYM)— chebi
2-propenyl isothiocyanate (EXACT_SYNONYM)— chebi
3-isothiocyanato-1-propene (EXACT_SYNONYM)— chebi
AIT (EXACT_SYNONYM)— chebi
AITC (EXACT_SYNONYM)— chebi
Allylsenfoel (EXACT_SYNONYM)— chebi
Senf oel (EXACT_SYNONYM)— chebi
allyl isosulfocyanate (EXACT_SYNONYM)— chebi
allyl mustard oil (EXACT_SYNONYM)— chebi
isothiocyanate d'allyle (EXACT_SYNONYM)— chebi
isothiocyanic acid allyl ester (EXACT_SYNONYM)— chebi
oil of mustard (EXACT_SYNONYM)— chebi
oleum sinapis (EXACT_SYNONYM)— chebi
volatile mustard oil (EXACT_SYNONYM)— chebi
volatile oil of mustard (EXACT_SYNONYM)— chebi

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

Drug registries

Identifiers that name a drug rather than a structure. One of these can cover a parent compound, its salts and its stereoisomers, which this corpus keeps as separate records, so it is not an equivalence of structure.

kegg.drug:D02818

Patents and articles

Documents about this compound. A patent covers a class and an article covers a topic; neither identifies a structure.

wikipedia.en:Allyl_isothiocyanate

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

antimicrobial agent CHEBI:33281

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:73224`	allyl isothiocyanate	`antibioticmech:chebi-22e5d8119b`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-09-10 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

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