Molecule

Propyl Isothiocyanate

AlkaPlorer ID: AK162413

Synonym: None

IUPAC Name: 1-isothiocyanatopropane

SMILES: CCCN=C=S

InChI: InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

InChIKey: KKASGUHLXWAKEZ-UHFFFAOYSA-N

PubChem CID: 69403

CAS: 628-30-8

NPASS: NPC51917

COCONUT: CNP0077279

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Molecule Weight: 101.17399999999998

TPSA？: 12.36

MolLogP？: 1.4992

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	LoVo	IC50	181000.0	nM	10.1016/j.bmcl.2015.11.045
Meloidogyne javanica	Meloidogyne javanica	mortality	21.53	%	10.1016/j.cropro.2010.09.004
Meloidogyne javanica	Meloidogyne javanica	mortality	40.23	%	10.1016/j.cropro.2010.09.004
Pectobacterium carotovorum	Pectobacterium carotovorum	EC50	20.65	ug.mL-1	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	29.04	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	47.04	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	76.26	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	85.97	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	90.65	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	EC50	11.97	ug.mL-1	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	21.36	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	50.13	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	67.98	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	84.25	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	93.71	%	10.1007/s00044-012-0323-4
None	NON-PROTEIN TARGET	IC50	177000.0	nM	10.1016/j.bmcl.2015.11.045
None	No relevant target	LogP	2.15	None	10.1007/s00044-012-0323-4