Molecule

1-Isothiocyanato-3-phenylpropane

AlkaPlorer ID: AK102267

Synonym: (3-Isothiocyanatopropyl)benzene, 3-Phenylpropyl isothiocyanate

IUPAC Name: 3-isothiocyanatopropylbenzene

SMILES: S=C=NCCCC1=CC=CC=C1

InChI: InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey: GRUOGLPIAPZLHJ-UHFFFAOYSA-N

PubChem CID: 75815

CAS: 2627-27-2

COCONUT: CNP0186955

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 177.27200000000002

TPSA？: 12.36

MolLogP？: 2.7220000000000004

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cellular tumor antigen p53	Activity	nan	None	10.1021/jm101199t
Homo sapiens	Glutathione S-transferase kappa 1	Activity	0.37	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Glutathione S-transferase kappa 1	Activity	0.42	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Glutathione S-transferase kappa 1	Activity	0.98	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Glutathione S-transferase kappa 1	Activity	1.2	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Glutathione S-transferase kappa 1	Activity	1.37	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Glutathione S-transferase kappa 1	Activity	5.87	uM min-1 (mg of protein)-1	10.1021/jm00079a025
Homo sapiens	Macrophage migration inhibitory factor	IC50	1400.0	nM	10.1016/j.ejmech.2015.02.012
Homo sapiens	MDA-MB-231	Activity	nan	None	10.1021/jm101199t
Mus musculus	Glutathione S-transferase Mu 1	Ratio	1.05	None	10.1021/jm00079a025
Mus musculus	Glutathione S-transferase Mu 1	Ratio	1.16	None	10.1021/jm00079a025
Mus musculus	Glutathione S-transferase Mu 1	Ratio	1.23	None	10.1021/jm00079a025
Mus musculus	Glutathione S-transferase Mu 1	Ratio	1.91	None	10.1021/jm00079a025
Mus musculus	Glutathione S-transferase Mu 1	Ratio	2.74	None	10.1021/jm00079a025