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111988-49-9 molecular structure
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({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)carbonitrile

ChemBase ID: 129843
Molecular Formular: C10H9ClN4S
Molecular Mass: 252.72326
Monoisotopic Mass: 252.02364499
SMILES and InChIs

SMILES:
Clc1ncc(cc1)CN1/C(=N\C#N)/SCC1
Canonical SMILES:
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl
InChI:
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
InChIKey:
HOKKPVIRMVDYPB-UHFFFAOYSA-N

Cite this record

CBID:129843 http://www.chembase.cn/molecule-129843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}amino)carbonitrile
IUPAC Traditional name
thiacloprid
Synonyms
[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide
Thiacloprid
CAS Number
111988-49-9
PubChem SID
162224129
PubChem CID
115224
CHEBI ID
39176
CHEMBL
451432
Chemspider ID
103099
DrugBank ID
DB08620
KEGG ID
C18512
Unique Ingredient Identifier
DSV3A944A4
Wikipedia Title
Thiacloprid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0569935  LogD (pH = 7.4) 2.05705 
Log P 2.0570507  Molar Refractivity 67.0453 cm3
Polarizability 24.672617 Å3 Polar Surface Area 52.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
185 mg/L at 20°C in water expand Show data source
Apperance
Yellowish crystalline solid expand Show data source
Melting Point
136°C expand Show data source
Density
1.46 g·cm-3 at 20 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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