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4683-00-5 molecular structure
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5-(thiophen-2-yl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 13943
Molecular Formular: C6H5N3S2
Molecular Mass: 183.254
Monoisotopic Mass: 182.99248918
SMILES and InChIs

SMILES:
c1(c2cccs2)sc(nn1)N
Canonical SMILES:
Nc1nnc(s1)c1cccs1
InChI:
InChI=1S/C6H5N3S2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
InChIKey:
DADKTCVAPDOGJQ-UHFFFAOYSA-N

Cite this record

CBID:13943 http://www.chembase.cn/molecule-13943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(thiophen-2-yl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(thiophen-2-yl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-thienyl)-1,3,4-thiadiazol-2-amine
2-Amino-5-(2-thienyl)-1,3,4-thiadiazole
CAS Number
4683-00-5
MDL Number
MFCD01043763
PubChem SID
160977250
PubChem CID
644639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 644639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 14.483151 
H Acceptors H Donor
LogD (pH = 5.5) 1.4055315  LogD (pH = 7.4) 1.4055341 
Log P 1.4055343  Molar Refractivity 57.5544 cm3
Polarizability 17.376463 Å3 Polar Surface Area 51.8 Å2
Rotatable Bonds

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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