METHYL TRYPTAMINEDITHIOCARBAMATE

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Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YGCLBCUJWRJRPH-UHFFFAOYSA-N
Smiles CSC(=S)NCCc1c[nH]c2ccccc12
InChI
InChI=1S/C12H14N2S2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2S2
Molecular Weight 250.38
AlogP 3.87
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 85.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL229522
PubChem 16118954
SureChEMBL SCHEMBL2791255
CONTENTS