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889942-40-9 molecular structure
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4-benzyl-2,5-dihydro-1,3-thiazole-2-thione

ChemBase ID: 800898
Molecular Formular: C10H9NS2
Molecular Mass: 207.31516
Monoisotopic Mass: 207.01764129
SMILES and InChIs

SMILES:
S1C(=S)N=C(C1)Cc1ccccc1
Canonical SMILES:
S=C1SCC(=N1)Cc1ccccc1
InChI:
InChI=1S/C10H9NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey:
IWBSEFOGZJBCGR-UHFFFAOYSA-N

Cite this record

CBID:800898 http://www.chembase.cn/molecule-800898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-2,5-dihydro-1,3-thiazole-2-thione
IUPAC Traditional name
4-benzyl-5H-1,3-thiazole-2-thione
Synonyms
4-Benzyl-5H-thiazole-2-thione
CAS Number
889942-40-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17017 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17017 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.614077  H Acceptors
H Donor LogD (pH = 5.5) 3.1435714 
LogD (pH = 7.4) 3.1435714  Log P 3.1435714 
Molar Refractivity 61.8384 cm3 Polarizability 24.28426 Å3
Polar Surface Area 12.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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