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25306-15-4 molecular structure
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5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 263004
Molecular Formular: C3H3F2N3S
Molecular Mass: 151.1378264
Monoisotopic Mass: 151.00157455
SMILES and InChIs

SMILES:
c1(sc(nn1)N)C(F)F
Canonical SMILES:
FC(c1nnc(s1)N)F
InChI:
InChI=1S/C3H3F2N3S/c4-1(5)2-7-8-3(6)9-2/h1H,(H2,6,8)
InChIKey:
NBGMELMIAOKZSD-UHFFFAOYSA-N

Cite this record

CBID:263004 http://www.chembase.cn/molecule-263004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CAS Number
25306-15-4
MDL Number
MFCD11193512
PubChem SID
164318914
PubChem CID
21819089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21819089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.96731  H Acceptors
H Donor LogD (pH = 5.5) 0.14135395 
LogD (pH = 7.4) 0.14135453  Log P 0.14135465 
Molar Refractivity 30.1424 cm3 Polarizability 10.17484 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
174 - 176°C expand Show data source
Hydrophobicity(logP)
-0.261 expand Show data source
Purity
95% expand Show data source
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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