3-(Methylthio)propyl isothiocyanate

Details

• Internal ID: 3d89b560-3ee7-4fae-9e63-8079e5eed33e
• Taxonomy: Organosulfur compounds > Isothiocyanates
• IUPAC Name: 1-isothiocyanato-3-methylsulfanylpropane
• SMILES (Canonical): CSCCCN=C=S
• SMILES (Isomeric): CSCCCN=C=S
• InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
• InChI Key: LDKSCZJUIURGMW-UHFFFAOYSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₉NS₂
• Molecular Weight: 147.30 g/mol
• Exact Mass: 147.01764164 g/mol
• Topological Polar Surface Area (TPSA): 69.80 Ų
• XlogP: 2.60

Synonyms

• 3-(Methylthio)propyl isothiocyanate
• Iberverin
• 3-Methylthiopropyl isothiocyanate
• Ibervirin
• PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
• 1-Isothiocyanato-3-(methylthio)propane
• 3-(methylthio)propylisothiocyanate
• Isothiocyanic acid, 3-(methylthio)propyl ester
• 3-Methylmercaptopropyl isothiocyanate
• FEMA No. 3312
• radish isothiocyanate
• EINECS 208-020-3
• UNII-YTT13BN94Z
• (3-isothiocyanatopropyl)(methyl)sulfane
• 1-isothiocyanato-3-methylsulfanylpropane
• YTT13BN94Z
• 1-Isothiocyanato-3-(methylsulfanyl)propane
• CHEMBL3186484
• DTXSID3047132
• Isothiocyanic Acid 3-(Methylthio)propyl Ester
• 3-Methylthiopropyl
• Iberverin, 97%
• MFCD00209521
• 1-isothiocyanato-3-methylsulfanyl-propane
• SCHEMBL668271
• DTXCID1027132
• FEMA 3312
• LDKSCZJUIURGMW-UHFFFAOYSA-N
• 3-Methyl thiopropyl isothiocyanate
• Tox21_302609
• 3-(methylthio) propyl isothiocyanate
• BDBM50104731
• AKOS000120740
• LS-2964
• 1-Isothiocyanato-3-(methylthio)-Propane
• NCGC00256650-01
• BP-12929
• CAS-505-79-3
• 3-METHYLSULFANYLPROPYLISOTHIOCYANATE
• FT-0616194
• M2027
• 1-Isothiocyanato-3-(methylsulfanyl)propane #
• EN300-21339
• D91571
• 3-METHYLTHIOPROPYL ISOTHIOCYANATE [FHFI]
• 3-(Methylthio)propyl isothiocyanate, >=98%, FG
• A828183
• 1-ISOTHIOCYANATO-3-(METHYLSULFENYL)-PROPANE
• 3-butanoic s-based propyl isothiocyanates were ester
• W-105949
• Q27294710
• Z104495408

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	450 nM; 450 nM	EC50; EC50	PMID: 26263397; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.47%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.72%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.51%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.00%	98.95%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.75%	87.16%
CHEMBL2885	P07451	Carbonic anhydrase III	83.58%	87.45%

Plants that contains it

• Brassica juncea
• Brassica oleracea

Cross-Links

• PubChem: 62351
• NPASS: NPC172064
• ChEMBL: CHEMBL3186484
• LOTUS: LTS0246060
• wikiData: Q27294710