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105748-59-2 molecular structure
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N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide

ChemBase ID: 162704
Molecular Formular: C11H12N2S2
Molecular Mass: 236.35638
Monoisotopic Mass: 236.04419039
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)CNC(=S)SC
Canonical SMILES:
CSC(=S)NCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKey:
QYKQWFZDEDFELK-UHFFFAOYSA-N

Cite this record

CBID:162704 http://www.chembase.cn/molecule-162704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide
IUPAC Traditional name
brassinin
Synonyms
N-(1H-Indol-3-ylmethyl)carbamodithioic Acid Methyl Ester
Brassinine
Brassinin
CAS Number
105748-59-2
PubChem SID
162256839
PubChem CID
3035211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B676950 external link Add to cart
PubChem 3035211 external link
Data Source Data ID Price
TRC
B676950 external link Add to cart Please log in.
Data Source Data ID
PubChem 3035211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4832916  H Acceptors
H Donor LogD (pH = 5.5) 3.2764375 
LogD (pH = 7.4) 3.0581071  Log P 3.2804132 
Molar Refractivity 70.9719 cm3 Polarizability 28.802431 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
142-144°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B676950 external link
Brassinin is a plant metabolite of great significance due to its dual role both as an effective phytoalexin and as an early biosynthetic precursor of the majority of the phytoalexins produced by plants of the family Brassicaceae (Cruciferae). A biosynthet

REFERENCES

REFERENCES

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  • • Pedras, M., et al.: J. Agric. Food Chem., 47, 1196 (1999)
  • • Pedras, M., et al.: Phytochemistry, 53, 161 (1999)
  • • Pedras, M., et al.: Bioorg. Med. Chem., 10, 3307 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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