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105512-85-4 molecular structure
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4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine

ChemBase ID: 241008
Molecular Formular: C10H10N2S2
Molecular Mass: 222.3298
Monoisotopic Mass: 222.02854033
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(SC)cc1)N
Canonical SMILES:
CSc1ccc(cc1)c1csc(n1)N
InChI:
InChI=1S/C10H10N2S2/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
InChIKey:
YSUNRHCYOWYXOJ-UHFFFAOYSA-N

Cite this record

CBID:241008 http://www.chembase.cn/molecule-241008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine
IUPAC Traditional name
4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine
Synonyms
4-[4-(methylthio)phenyl]-1,3-thiazol-2-amine
CAS Number
105512-85-4
MDL Number
MFCD02663906
PubChem SID
164296918
PubChem CID
2554559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11311 external link Add to cart Please log in.
Data Source Data ID
PubChem 2554559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.704212  H Acceptors
H Donor LogD (pH = 5.5) 3.1331441 
LogD (pH = 7.4) 3.1484566  Log P 3.1486554 
Molar Refractivity 62.9632 cm3 Polarizability 25.071222 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
2.925 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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