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MFCD02664078 molecular structure
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5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 16519
Molecular Formular: C10H11N3OS
Molecular Mass: 221.27884
Monoisotopic Mass: 221.06228299
SMILES and InChIs

SMILES:
c1(c(cccc1)OC)Cc1nnc(s1)N
Canonical SMILES:
COc1ccccc1Cc1nnc(s1)N
InChI:
InChI=1S/C10H11N3OS/c1-14-8-5-3-2-4-7(8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey:
GJXNLMJPQNHNDL-UHFFFAOYSA-N

Cite this record

CBID:16519 http://www.chembase.cn/molecule-16519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-Methoxy-benzyl)-[1,3,4]thiadiazol-2-ylamine
MDL Number
MFCD02664078
PubChem SID
160979826
PubChem CID
3135845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018505 external link Add to cart Please log in.
Data Source Data ID
PubChem 3135845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.843167  H Acceptors
H Donor LogD (pH = 5.5) 1.4033353 
LogD (pH = 7.4) 1.403349  Log P 1.4033493 
Molar Refractivity 61.1887 cm3 Polarizability 22.271254 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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