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31879-58-0 molecular structure
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4H-thiochromeno[4,3-d][1,3]thiazol-2-amine

ChemBase ID: 116215
Molecular Formular: C10H8N2S2
Molecular Mass: 220.31392
Monoisotopic Mass: 220.01289027
SMILES and InChIs

SMILES:
c12c(sc(n1)N)CSc1c2cccc1
Canonical SMILES:
Nc1sc2c(n1)c1ccccc1SC2
InChI:
InChI=1S/C10H8N2S2/c11-10-12-9-6-3-1-2-4-7(6)13-5-8(9)14-10/h1-4H,5H2,(H2,11,12)
InChIKey:
WGBUMKYAWGTOBY-UHFFFAOYSA-N

Cite this record

CBID:116215 http://www.chembase.cn/molecule-116215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H-thiochromeno[4,3-d][1,3]thiazol-2-amine
IUPAC Traditional name
4H-thiochromeno[4,3-d][1,3]thiazol-2-amine
Synonyms
4H-thiochromeno[4,3-d][1,3]thiazol-2-amine
CAS Number
31879-58-0
MDL Number
MFCD02064979
PubChem SID
162101542
PubChem CID
5010952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2146-0042 external link Add to cart Please log in.
Data Source Data ID
PubChem 5010952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.519712  H Acceptors
H Donor LogD (pH = 5.5) 2.9217932 
LogD (pH = 7.4) 2.9284585  Log P 2.9285443 
Molar Refractivity 61.5051 cm3 Polarizability 24.344826 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.86 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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