benzyl isothiocyanate

CHEBI:17484 ·resolve ·ANTIBACTERIAL ·EXACT SEEDED

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.

CHEBI:22712 CHEBI:22712
CHEBI:52221 CHEBI:52221

Chemical structure

Computed structure properties
Molecular formula	C8H7NS
Charge	0
Average mass	149.218 Da
Monoisotopic mass	149.02992 Da
Source	ChEBI
InChIKey	MDKCFLQDBWCQCV-UHFFFAOYSA-N

SMILES

S=C=NCc1ccccc1

InChI

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Also called

(isothiocyanatomethyl)benzene (EXACT_SYNONYM)— chebi
Benzyl isothiocyanate (EXACT_SYNONYM)— chebi
Benzylsenföl (EXACT_SYNONYM)— chebi
Isothiocyanic acid, benzyl ester (EXACT_SYNONYM)— chebi
α-isothiocyanatotoluene (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

beilstein:386135
cas:622-78-6
kegg.compound:C03098
knapsack:C00007675

Activity roles

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

CHEBI:36047 CHEBI:36047

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:17484`	benzyl isothiocyanate	`antibioticmech:chebi-d76cc311a1`	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

Provenance

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